3-(Difluoromethoxy)phenol

Introduction

CAS No. :	88798-13-4	MDL No. :	MFCD00236235
Formula :	C7H6F2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NETVQEPAYWXLPM-UHFFFAOYSA-N
M.W :	160.12	Pubchem ID :	2774122
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.06
TPSA :	29.46 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.454 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.455 mg/ml ; 0.00284 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.11 mg/ml ; 0.00695 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P280-P301+P310-P305+P351+P338	UN#:	2922
Hazard Statements:	H301-H315-H318-H335-H412	Packing Group:	Ⅲ
GHS Pictogram:

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