1-(Chloromethyl)-4-vinylbenzene

Introduction

CAS No. :	1592-20-7	MDL No. :	MFCD00051362
Formula :	C9H9Cl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	152.62	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.3
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.138 mg/ml ; 0.000902 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.267 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0217 mg/ml ; 0.000142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302-H311-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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