2,2-Diethoxyacetonitrile

Introduction

CAS No. :	6136-93-2	MDL No. :	MFCD00043982
Formula :	C6H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDELMRIGXNCYLU-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	80223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.88
TPSA :	42.25 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.77

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 :	23.4 mg/ml ; 0.181 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	11.8 mg/ml ; 0.0911 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	11.8 mg/ml ; 0.091 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302+H312+H332-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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