2-Amino-6-methylnicotinamide

Introduction

CAS No. :	100524-09-2	MDL No. :	MFCD11107426
Formula :	C7H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPXQDHBKGPBRMI-UHFFFAOYSA-N
M.W :	151.17	Pubchem ID :	15060237
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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	0.33
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	7.19 mg/ml ; 0.0476 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	3.66 mg/ml ; 0.0242 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 :	1.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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