Methyl 2-amino-5-chloro-4-methoxybenzoate

Introduction

CAS No. :	79025-26-6	MDL No. :	MFCD24626483
Formula :	C9H10ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDBZAKKAQHQRLI-UHFFFAOYSA-N
M.W :	215.63	Pubchem ID :	12920001
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.63
TPSA :	61.55 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.423 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.146 mg/ml ; 0.000679 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.294 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

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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