Methyl 4-amino-2,5-dimethylbenzoate

Introduction

CAS No. :	21339-74-2	MDL No. :	MFCD09839220
Formula :	C10H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXKXKISPMWOIKB-UHFFFAOYSA-N
M.W :	179.22	Pubchem ID :	273299
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.06
TPSA :	52.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.883 mg/ml ; 0.00493 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.519 mg/ml ; 0.00289 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.232 mg/ml ; 0.00129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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