4-Amino-5-cyano-2-hydroxy-3-methylbenzoic acid

Introduction

CAS No. :	72817-94-8	MDL No. :	N/A
Formula :	C9H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMIRQABZZUUPJI-UHFFFAOYSA-N
M.W :	192.17	Pubchem ID :	12565198
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	49.51
TPSA :	107.34 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	-0.97
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.984 mg/ml ; 0.00512 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0658 mg/ml ; 0.000342 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.31
Solubility :	9.33 mg/ml ; 0.0485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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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