6-(3-Cyanophenyl)nicotinic acid

Introduction

CAS No. :	887975-97-5	MDL No. :	MFCD06410410
Formula :	C13H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKSSIPVARYBMTM-UHFFFAOYSA-N
M.W :	224.22	Pubchem ID :	17877950
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.35
TPSA :	73.98 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.418 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.263 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.022 mg/ml ; 0.0000979 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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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