756520-66-8|1-(2,6-Dichloro-3-fluorophenyl)ethanol

Introduction

CAS No. :	756520-66-8	MDL No. :	MFCD08443334
Formula :	C8H7Cl2FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	209.05	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.35
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	3.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.133 mg/ml ; 0.000634 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.281 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.035 mg/ml ; 0.000167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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