3-Fluorobenzonitrile

Introduction

CAS No. :	403-54-3	MDL No. :	MFCD00001797
Formula :	C7H4FN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JZTPKAROPNTQQV-UHFFFAOYSA-N
M.W :	121.11	Pubchem ID :	67880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.12
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.18 mg/ml ; 0.00977 mol/l
Class :	Soluble
Log S (Ali) :	-1.58
Solubility :	3.21 mg/ml ; 0.0265 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.234 mg/ml ; 0.00193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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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