2-Chloro-6-nitrotoluene

Introduction

CAS No. :	83-42-1	MDL No. :	MFCD00007205
Formula :	C7H6ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XCSNRORTQRKCHB-UHFFFAOYSA-N
M.W :	171.58	Pubchem ID :	6740
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.24
TPSA :	45.82 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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.111 mg/ml ; 0.000648 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0327 mg/ml ; 0.000191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.287 mg/ml ; 0.00167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	3457
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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