(E)-(3-Chloroprop-1-en-1-yl)benzene

Introduction

CAS No. :	21087-29-6	MDL No. :	MFCD00000986
Formula :	C9H9Cl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWTYTFSSTWXZFU-QPJJXVBHSA-N
M.W :	152.62	Pubchem ID :	639658
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 :	46.14
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	3.47
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.112 mg/ml ; 0.000736 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.191 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0493 mg/ml ; 0.000323 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P210-P260-P264-P270-P271-P280-P284-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P320-P363-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2922
Hazard Statements:	H227-H302-H314-H330-H334	Packing Group:	Ⅱ
GHS Pictogram:

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