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[ CAS No. 140-40-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 140-40-9
Chemical Structure| 140-40-9
Structure of 140-40-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 140-40-9 ]

CAS No. :140-40-9 MDL No. :MFCD00022438
Formula : C5H5N3O3S Boiling Point : -
Linear Structure Formula :- InChI Key :UJRRDDHEMZLWFI-UHFFFAOYSA-N
M.W : 187.18 Pubchem ID :8798
Synonyms :
CL 5279; Aminitrozole
Chemical Name :N-(5-Nitrothiazol-2-yl)acetamide

Calculated chemistry of [ 140-40-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.25
TPSA : 116.05 ?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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.2
Log Po/w (XLOGP3) : 1.3
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : -1.79
Log Po/w (SILICOS-IT) : -0.43
Consensus Log Po/w : 0.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.2 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -3.34
Solubility : 0.0861 mg/ml ; 0.00046 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.06
Solubility : 16.2 mg/ml ; 0.0863 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88

Safety of [ 140-40-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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