3-Chloro-2-methyl-6-nitrobenzoic acid

Introduction

CAS No. :	86315-08-4	MDL No. :	MFCD23135722
Formula :	C8H6ClNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FHWPBBMYWHFORO-UHFFFAOYSA-N
M.W :	215.59	Pubchem ID :	20455681
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.2
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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.348 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.048 mg/ml ; 0.000223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.48 mg/ml ; 0.00689 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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