1-Chloro-2-vinylbenzene

Introduction

CAS No. :	2039-87-4	MDL No. :	MFCD00000567
Formula :	C8H7Cl	Boiling Point :	-
Linear Structure Formula :	CH2CHC6H4(Cl)	InChI Key :	ISRGONDNXBCDBM-UHFFFAOYSA-N
M.W :	138.59	Pubchem ID :	14906
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.54
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	3.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.25
Solubility :	0.078 mg/ml ; 0.000563 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.124 mg/ml ; 0.000895 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0515 mg/ml ; 0.000372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Danger	Class:	3
Precautionary Statements:	P201-P308+P313	UN#:	1993
Hazard Statements:	H225-H332-H350	Packing Group:	Ⅲ
GHS Pictogram:

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