1-(2-Chloroethyl)-3-methylbenzene

Introduction

CAS No. :	39199-36-5	MDL No. :	MFCD11110036
Formula :	C9H11Cl	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PTUMKQUZCDYESZ-UHFFFAOYSA-N
M.W :	154.64	Pubchem ID :	21760959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.98
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) :	-4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	3.56
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0346 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0286 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.00989 mg/ml ; 0.000064 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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