Methyl 2-amino-3-methylbenzoate

Introduction

CAS No. :	22223-49-0	MDL No. :	MFCD06200918
Formula :	C9H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSFYTPXXMLJNAU-UHFFFAOYSA-N
M.W :	165.19	Pubchem ID :	2763406
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.09
TPSA :	52.32 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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.707 mg/ml ; 0.00428 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.304 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.531 mg/ml ; 0.00321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

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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