3-(4-Methoxyphenyl)-3-oxopropanenitrile

Introduction

CAS No. :	3672-47-7	MDL No. :	MFCD00067889
Formula :	C10H9NO2	Boiling Point :	-
Linear Structure Formula :	CH3OC6H4C(O)CH2CN	InChI Key :	IKEPUFCALLUUBC-UHFFFAOYSA-N
M.W :	175.18	Pubchem ID :	233398
Synonyms :		Chemical Name :	3-(4-Methoxyphenyl)-3-oxopropanenitrile

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.68
TPSA :	50.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.82 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	4.62 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.192 mg/ml ; 0.00109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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