Methyl 4-amino-3-cyanobenzoate

Introduction

CAS No. :	159847-80-0	MDL No. :	MFCD16038776
Formula :	C9H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QSPXZVQTLYMWEU-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	10442220
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.84
TPSA :	76.11 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.77 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (Ali) :	-2.56
Solubility :	0.484 mg/ml ; 0.00275 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.12 mg/ml ; 0.00634 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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