52130-17-3|3-Amino-2-methylbenzoic acid

Introduction

CAS No. :	52130-17-3	MDL No. :	MFCD00075026
Formula :	C8H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BYHMLZGICSEKIY-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	2733699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.77
TPSA :	63.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.92

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 :	2.25 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.34 mg/ml ; 0.00884 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.5 mg/ml ; 0.0166 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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