2-Fluoro-4-hydroxybenzonitrile

Introduction

CAS No. :	82380-18-5	MDL No. :	MFCD00192177
Formula :	C7H4FNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	REIVHYDACHXPNH-UHFFFAOYSA-N
M.W :	137.11	Pubchem ID :	2734675
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	33.14
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 :	Yes
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.34 mg/ml ; 0.00978 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	1.66 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	0.955 mg/ml ; 0.00697 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H302-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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