1-Chloro-4-ethylbenzene

Introduction

CAS No. :	622-98-0	MDL No. :	MFCD00040855
Formula :	C8H9Cl	Boiling Point :	-
Linear Structure Formula :	C6H4(C2H5)(Cl)	InChI Key :	GPOFSFLJOIAMSA-UHFFFAOYSA-N
M.W :	140.61	Pubchem ID :	69330
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.23
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) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.0889 mg/ml ; 0.000632 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.16 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0234 mg/ml ; 0.000167 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H319	Packing Group:	Ⅲ
GHS Pictogram:

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