Nicotinic acid

Introduction

CAS No. :	59-67-6	MDL No. :	MFCD00006391
Formula :	C6H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVNIIMVLHYAWGP-UHFFFAOYSA-N
M.W :	123.11	Pubchem ID :	938
Synonyms :	Nicotinic acid;Vitamin B3;NSC 169454	Chemical Name :	Nicotinic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.2
TPSA :	50.19 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	6.81 mg/ml ; 0.0553 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	12.9 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	5.46 mg/ml ; 0.0444 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P273-P280-P305+P351+P338-P337+P313-P501	UN#:	N/A
Hazard Statements:	H319-H413	Packing Group:	N/A
GHS Pictogram:

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