1-(2,6-Difluorophenyl)ethanol

Introduction

CAS No. :	87327-65-9	MDL No. :	MFCD00274321
Formula :	C8H8F2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIYWDKQSSDBLOA-UHFFFAOYSA-N
M.W :	158.15	Pubchem ID :	5012075
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.29
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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	1.64
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.02 mg/ml ; 0.00644 mol/l
Class :	Soluble
Log S (Ali) :	-1.68
Solubility :	3.32 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.249 mg/ml ; 0.00157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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

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