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[ CAS No. 3258-02-4 ] {[proInfo.proName]}

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Chemical Structure| 3258-02-4
Chemical Structure| 3258-02-4
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Product Citations

Product Citations

Zabek, Magdalene ;

Abstract: and nirmatrelvir are effective COVID-19 therapeutics, however there is limited data on their safety during pregnancy. The objective is to quantify the placental transfer of nirmatrelvir and (NHC), the metabolite of found in plasma. A systematic review on the pharmacokinetics of nirmatrelvir found no data in pregnant subjects, though several studies reported parameters in non-pregnant individuals such as CL, VD, and fu. Using the ex vivo human placental perfusion model, nirmatrelvir showed a fetal-maternal concentration ratio (F:M) of 0.34 at therapeutic doses (2.21 μg/mL) and 0.46 (22.1 μg/mL) at supratherapeutic doses. Adjusted F:M for non-placental physiological factors ranged from 0.26-0.35 (2.21 μg/mL) and 0.38-0.51 (22.1 μg/mL). For , the F:M was (2.97μg/mL) and (29.7 μg/mL). Results suggest that therapeutic and supratherapeutic doses of nirmatrelvir and can passively cross the placental barrier. This data can be considered to create better safety recommendations regarding their use in pregnancy.

Keywords: COVID-19 ; placental perfusion ; pregnancy ; nirmatrelvir ; ; pharmacokinetics ; placental transfer ; drug safety ; nucleoside analogue ; main protease inhibitor

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Product Details of [ 3258-02-4 ]

CAS No. :3258-02-4 MDL No. :
Formula : C9H13N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :XCUAIINAJCDIPM-XVFCMESISA-N
M.W : 259.22 Pubchem ID :197020
Synonyms :
Chemical Name :1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-4-(hydroxyimino)-3,4-dihydropyrimidin-2(1H)-one

Calculated chemistry of [ 3258-02-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 2
Num. H-bond acceptors : 7.0
Num. H-bond donors : 5.0
Molar Refractivity : 55.35
TPSA : 140.3 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : -1.72
Log Po/w (WLOGP) : -3.25
Log Po/w (MLOGP) : -2.21
Log Po/w (SILICOS-IT) : -1.68
Consensus Log Po/w : -1.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.48
Solubility : 86.2 mg/ml ; 0.333 mol/l
Class : Very soluble
Log S (Ali) : -0.71
Solubility : 50.2 mg/ml ; 0.194 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.18
Solubility : 3900.0 mg/ml ; 15.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.26

Safety of [ 3258-02-4 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:Ⅱ
GHS Pictogram:
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