4-Amino-3-methylbenzonitrile

Introduction

CAS No. :	78881-21-7	MDL No. :	MFCD02093969
Formula :	C8H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBZDCUMFFPWLTJ-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	7010316
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.53
TPSA :	49.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.51 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-1.61
Solubility :	3.21 mg/ml ; 0.0243 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.442 mg/ml ; 0.00334 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405	UN#:	3439
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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