Methyl 4-acetamido-5-chloro-2-methoxybenzoate

Introduction

CAS No. :	4093-31-6	MDL No. :	MFCD00048191
Formula :	C11H12ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUEXNQRVYGYGIK-UHFFFAOYSA-N
M.W :	257.67	Pubchem ID :	77721
Synonyms :		Chemical Name :	Methyl 4-acetamido-5-chloro-2-methoxybenzoate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.54
TPSA :	64.63 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.69
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	1.16 mg/ml ; 0.00452 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.784 mg/ml ; 0.00304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0634 mg/ml ; 0.000246 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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