2-Amino-5-methylnicotinamide

Introduction

CAS No. :	1021871-28-2	MDL No. :	MFCD18260979
Formula :	C7H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZZGFHIDEHLFCN-UHFFFAOYSA-N
M.W :	151.17	Pubchem ID :	66878280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.7
TPSA :	82.0 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	7.51 mg/ml ; 0.0497 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	3.93 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	3.58 mg/ml ; 0.0237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H317-H319	Packing Group:	Ⅲ
GHS Pictogram:

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