3,4-Dimethoxyphenylacetonitrile

Introduction

CAS No. :	93-17-4	MDL No. :	MFCD00001911
Formula :	C10H11NO2	Boiling Point :	-
Linear Structure Formula :	NCCH2C6H3(OCH3)2	InChI Key :	ASLSUMISAQDOOB-UHFFFAOYSA-N
M.W :	177.20	Pubchem ID :	66727
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.95
TPSA :	42.25 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.15
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.77 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	4.14 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.128 mg/ml ; 0.000723 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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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