3,5-Difluoro-4-hydroxybenzonitrile

Introduction

CAS No. :	2967-54-6	MDL No. :	MFCD09033181
Formula :	C7H3F2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XZNZJDPPWWFJAL-UHFFFAOYSA-N
M.W :	155.10	Pubchem ID :	10749406
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.1
TPSA :	44.02 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.11 mg/ml ; 0.00718 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.48 mg/ml ; 0.00951 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.548 mg/ml ; 0.00353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	3439
Hazard Statements:	H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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