6-(4-Aminostyryl)picolinic acid

Introduction

CAS No. :	115453-99-1	MDL No. :	MFCD05999206
Formula :	C14H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QASPDWZDKLUOPO-RMKNXTFCSA-N
M.W :	240.26	Pubchem ID :	5740547
Synonyms :		Chemical Name :	6-(4-Aminostyryl)picolinic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.97
TPSA :	76.21 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.191 mg/ml ; 0.000796 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0632 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0534 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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

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