1-Chloro-4-(2-chloroethoxy)benzene

Introduction

CAS No. :	13001-28-0	MDL No. :	MFCD03265371
Formula :	C8H8Cl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFJCCNZMGVNBKQ-UHFFFAOYSA-N
M.W :	191.06	Pubchem ID :	83034
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.55
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.0994 mg/ml ; 0.00052 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.142 mg/ml ; 0.000745 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0126 mg/ml ; 0.0000658 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501	UN#:	3082
Hazard Statements:	H302+H312-H315-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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