1-(2-Fluorophenyl)cyclopropanecarbonitrile

Introduction

CAS No. :	97009-38-6	MDL No. :	MFCD07374408
Formula :	C10H8FN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RAAFWJWXKWFSJX-UHFFFAOYSA-N
M.W :	161.18	Pubchem ID :	20026186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.3
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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.619 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.15 mg/ml ; 0.00713 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0434 mg/ml ; 0.000269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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