N-Methylformamide

Introduction

CAS No. :	123-39-7	MDL No. :	MFCD00003280
Formula :	C2H5NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATHHXGZTWNVVOU-UHFFFAOYSA-N
M.W :	59.07	Pubchem ID :	31254
Synonyms :

Physicochemical Properties

Num. heavy atoms :	4
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	15.12
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	-0.97
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	-0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.47
Solubility :	175.0 mg/ml ; 2.96 mol/l
Class :	Highly soluble
Log S (Ali) :	0.84
Solubility :	413.0 mg/ml ; 6.99 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	48.0 mg/ml ; 0.813 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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