N,N-Dimethylnicotinamide

Introduction

CAS No. :	6972-69-6	MDL No. :	MFCD00059169
Formula :	C8H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FJEVKYZLIRAAKE-UHFFFAOYSA-N
M.W :	150.18	Pubchem ID :	81444
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.13
TPSA :	33.2 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) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	27.3 mg/ml ; 0.182 mol/l
Class :	Very soluble
Log S (Ali) :	0.25
Solubility :	267.0 mg/ml ; 1.78 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.29 mg/ml ; 0.00859 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine