3-Amino-4-cyanobenzoic acid

Introduction

CAS No. :	159847-71-9	MDL No. :	MFCD20640420
Formula :	C8H6N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VEDDRDQNFWIJHM-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	10261390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.52
TPSA :	87.11 Ų

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) :	0.81
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	0.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.4 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-2.5
Solubility :	0.511 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.49
Solubility :	5.27 mg/ml ; 0.0325 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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

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