N-Ethyl-N-isopropylnitrous amide

Introduction

CAS No. :	16339-04-1	MDL No. :	MFCD01730482
Formula :	C5H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGGZTNNNXAUZLB-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	27824
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.78
TPSA :	32.67 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	0.9
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	0.83
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	13.7 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	7.83 mg/ml ; 0.0674 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	21.7 mg/ml ; 0.187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P210-P264-P270-P273-P280-P308+P313-P310-P330-P370+P378-P403+P235-P405-P501	UN#:	2810
Hazard Statements:	H227-H301-H350-H412	Packing Group:	Ⅲ
GHS Pictogram:

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