Isonicotinamide

Introduction

CAS No. :	1453-82-3	MDL No. :	MFCD00006432
Formula :	C6H6N2O	Boiling Point :	-
Linear Structure Formula :	C5H4N(C(O)NH2)	InChI Key :	VFQXVTODMYMSMJ-UHFFFAOYSA-N
M.W :	122.12	Pubchem ID :	15074
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.33
TPSA :	55.98 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	17.3 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	44.7 mg/ml ; 0.366 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	3.3 mg/ml ; 0.027 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:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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