3-Amino-4-methylbenzoic acid

Introduction

CAS No. :	2458-12-0	MDL No. :	MFCD00007742
Formula :	C8H9NO2	Boiling Point :	-
Linear Structure Formula :	CH3(H2N)C6H3COOH	InChI Key :	XKFIFYROMAAUDL-UHFFFAOYSA-N
M.W :	151.16	Pubchem ID :	75568
Synonyms :		Chemical Name :	3-Amino-4-methylbenzoic acid

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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	6.98 mg/ml ; 0.0462 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	8.62 mg/ml ; 0.057 mol/l
Class :	Very 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:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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