2-(4-Cyano-3-fluorophenyl)acetic acid

Introduction

CAS No. :	1097871-99-2	MDL No. :	MFCD18072763
Formula :	C9H6FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUYMMXTVNSUGSD-UHFFFAOYSA-N
M.W :	179.15	Pubchem ID :	17832837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.66
TPSA :	61.09 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	2.17 mg/ml ; 0.0121 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.49 mg/ml ; 0.00833 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.517 mg/ml ; 0.00288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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