1-(3,4-Dichlorophenyl)ethanol

Introduction

CAS No. :	1475-11-2	MDL No. :	MFCD00021865
Formula :	C8H8Cl2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VZTGSONNNMGQNQ-UHFFFAOYSA-N
M.W :	191.06	Pubchem ID :	97899
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.4
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0672 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0724 mg/ml ; 0.000379 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0614 mg/ml ; 0.000321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:	3082
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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