2-Chloro-3-nitrobenzoic acid

Introduction

CAS No. :	3970-35-2	MDL No. :	MFCD00007069
Formula :	C7H4ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JRQDVRIQJJPHEQ-UHFFFAOYSA-N
M.W :	201.56	Pubchem ID :	19870
Synonyms :		Chemical Name :	2-Chloro-3-nitrobenzoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.23
TPSA :	83.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.691 mg/ml ; 0.00343 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.122 mg/ml ; 0.000607 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.4 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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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