3-Cyanobenzamide

Introduction

CAS No. :	3441-01-8	MDL No. :	MFCD00017574
Formula :	C8H6N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAQVSWFCADWSLB-UHFFFAOYSA-N
M.W :	146.15	Pubchem ID :	76974
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.25
TPSA :	66.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	5.67 mg/ml ; 0.0388 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	4.67 mg/ml ; 0.032 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	1.3 mg/ml ; 0.00889 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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