2-Cyano-N-(4-fluorophenyl)acetamide

Introduction

CAS No. :	1735-88-2	MDL No. :	MFCD00276110
Formula :	C9H7FN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZWVZXOFWQGSRB-UHFFFAOYSA-N
M.W :	178.16	Pubchem ID :	693148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.27
TPSA :	52.89 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	0.911 mg/ml ; 0.00511 mol/l
Class :	Soluble
Log S (Ali) :	-2.64
Solubility :	0.405 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.122 mg/ml ; 0.000682 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

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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