3-Methoxypropanenitrile

Introduction

CAS No. :	110-67-8	MDL No. :	MFCD00001958
Formula :	C4H7NO	Boiling Point :	No data available
Linear Structure Formula :	CH3OCH2CH2CN	InChI Key :	OOWFYDWAMOKVSF-UHFFFAOYSA-N
M.W :	85.10	Pubchem ID :	61032
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	22.18
TPSA :	33.02 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	-0.23
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.09
Solubility :	69.1 mg/ml ; 0.811 mol/l
Class :	Very soluble
Log S (Ali) :	-0.01
Solubility :	83.9 mg/ml ; 0.986 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	13.6 mg/ml ; 0.16 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P264-P280-P305+P351+P338-P312-P337+P313-P370+P378-P403+P235-P501	UN#:
Hazard Statements:	H227-H302-H319	Packing Group:
GHS Pictogram:

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