2,3-Difluorophenol

Introduction

CAS No. :	6418-38-8	MDL No. :	MFCD00010262
Formula :	C6H4F2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPEPGIOVXBBUMJ-UHFFFAOYSA-N
M.W :	130.09	Pubchem ID :	80879
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.38
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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.34
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.723 mg/ml ; 0.00556 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	2.0 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	0.591 mg/ml ; 0.00454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.05

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P501-P261-P270-P240-P210-P241-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312	UN#:	1325
Hazard Statements:	H302+H312+H332-H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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