3-Chloro-4-(methoxycarbonyl)benzoic acid

Introduction

CAS No. :	55737-77-4	MDL No. :	MFCD00100478
Formula :	C9H7ClO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IHWMWEIAAARWJH-UHFFFAOYSA-N
M.W :	214.60	Pubchem ID :	14372235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.69
TPSA :	63.6 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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.15 mg/ml ; 0.000701 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0236 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.725 mg/ml ; 0.00338 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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