2032-34-0|3,3-Diethoxypropanenitrile

Introduction

CAS No. :	2032-34-0	MDL No. :	MFCD00040558
Formula :	C7H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBOXEOCWOCJQNK-UHFFFAOYSA-N
M.W :	143.18	Pubchem ID :	74851
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.68
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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	26.9 mg/ml ; 0.188 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	15.1 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	4.96 mg/ml ; 0.0347 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P235	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H227	Packing Group:	N/A
GHS Pictogram:

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