3-Chlorobenzoic acid

Introduction

CAS No. :	535-80-8	MDL No. :	MFCD00002491
Formula :	C7H5ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LULAYUGMBFYYEX-UHFFFAOYSA-N
M.W :	156.57	Pubchem ID :	447
Synonyms :		Chemical Name :	3-Chlorobenzoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.41
TPSA :	37.3 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) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.208 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.12 mg/ml ; 0.000766 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.663 mg/ml ; 0.00424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

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

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