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[ CAS No. 3569-99-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3569-99-1
Chemical Structure| 3569-99-1
Structure of 3569-99-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3569-99-1 ]

CAS No. :3569-99-1 MDL No. :MFCD00010437
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JRFKIOFLCXKVOT-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :77116
Synonyms :
Chemical Name :N-(Hydroxymethyl)-3-pyridinecarboxamide

Calculated chemistry of [ 3569-99-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.4
TPSA : 62.22 ?2

Pharmacokinetics

GI absorption : High
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) : -7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : -0.64
Log Po/w (WLOGP) : -0.24
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : -0.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.59
Solubility : 39.5 mg/ml ; 0.26 mol/l
Class : Very soluble
Log S (Ali) : -0.19
Solubility : 97.4 mg/ml ; 0.64 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.84
Solubility : 2.21 mg/ml ; 0.0145 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 3569-99-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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