(E)-1-Chloro-2-(2-nitrovinyl)benzene

Introduction

CAS No. :	22568-07-6	MDL No. :	MFCD00024820
Formula :	C8H6ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QHKJTRDWAZGBLR-AATRIKPKSA-N
M.W :	183.59	Pubchem ID :	5369313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.65
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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.179 mg/ml ; 0.000973 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0621 mg/ml ; 0.000338 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.602 mg/ml ; 0.00328 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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

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