3-Fluorophenol

Introduction

CAS No. :	372-20-3	MDL No. :	MFCD00002254
Formula :	C6H5FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJTBRFHBXDZMPS-UHFFFAOYSA-N
M.W :	112.10	Pubchem ID :	9743
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.42
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.554 mg/ml ; 0.00494 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	1.18 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.02 mg/ml ; 0.0091 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:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	2922
Hazard Statements:	H227-H301+H311+H331-H314-H412	Packing Group:	Ⅲ
GHS Pictogram:

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