N,N-Diethylformamide

Introduction

CAS No. :	617-84-5	MDL No. :	MFCD00003287
Formula :	C5H11NO	Boiling Point :	-
Linear Structure Formula :	CH(O)N(C2H5)2	InChI Key :	SUAKHGWARZSWIH-UHFFFAOYSA-N
M.W :	101.15	Pubchem ID :	12051
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.63
TPSA :	20.31 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	27.5 mg/ml ; 0.272 mol/l
Class :	Very soluble
Log S (Ali) :	-0.47
Solubility :	34.6 mg/ml ; 0.342 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.67
Solubility :	21.5 mg/ml ; 0.213 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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