4-Amino-N-methylnicotinamide

Introduction

CAS No. :	910656-00-7	MDL No. :	MFCD18802374
Formula :	C7H9N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PBTGPEBCBFBUFK-UHFFFAOYSA-N
M.W :	151.17	Pubchem ID :	58835255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.64
TPSA :	68.01 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	13.5 mg/ml ; 0.0894 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	15.9 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.39 mg/ml ; 0.0092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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