4,4-Dimethoxybutanenitrile

Introduction

CAS No. :	14618-78-1	MDL No. :	MFCD00019883
Formula :	C6H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XJHNCGVHPLDMRK-UHFFFAOYSA-N
M.W :	129.16	Pubchem ID :	84558
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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	44.3 mg/ml ; 0.343 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	33.7 mg/ml ; 0.261 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 :	1.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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