N-methylacetamide

Introduction

CAS No. :	79-16-3	MDL No. :	MFCD00008683
Formula :	C3H7NO	Boiling Point :	-
Linear Structure Formula :	CH3CONH(CH3)	InChI Key :	OHLUUHNLEMFGTQ-UHFFFAOYSA-N
M.W :	73.09	Pubchem ID :	6582
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	19.54
TPSA :	29.1 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	-1.05
Log Po/w (WLOGP) :	-0.25
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	-0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.43
Solubility :	199.0 mg/ml ; 2.72 mol/l
Class :	Highly soluble
Log S (Ali) :	0.93
Solubility :	618.0 mg/ml ; 8.46 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	22.2 mg/ml ; 0.303 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P280-P312-P405-P501	UN#:	N/A
Hazard Statements:	H303-H360	Packing Group:	N/A
GHS Pictogram:

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