3-((3-Carboxypropyl)carbamoyl)pyridine

Introduction

CAS No. :	34562-97-5	MDL No. :	MFCD00186518
Formula :	C10H12N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAJVRARAUNYNDX-UHFFFAOYSA-N
M.W :	208.21	Pubchem ID :	60608
Synonyms :	Nicotinoyl-γ-aminobutyric acid;Nicotinoyl-GABA	Chemical Name :	3-((3-Carboxypropyl)carbamoyl)pyridine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.43
TPSA :	79.29 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	-0.38
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	33.6 mg/ml ; 0.162 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	31.4 mg/ml ; 0.151 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.499 mg/ml ; 0.0024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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