2-(Benzylamino)nicotinic acid

Introduction

CAS No. :	33522-80-4	MDL No. :	MFCD01568566
Formula :	C13H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AHAACQWBYCPTNV-UHFFFAOYSA-N
M.W :	228.25	Pubchem ID :	214596
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.99
TPSA :	62.22 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.131 mg/ml ; 0.000576 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0454 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.00954 mg/ml ; 0.0000418 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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