2-(4-(Benzyloxy)-3-methoxyphenyl)acetonitrile

Introduction

CAS No. :	1700-29-4	MDL No. :	MFCD00016394
Formula :	C16H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KSOYPRFHKIOHMY-UHFFFAOYSA-N
M.W :	253.30	Pubchem ID :	297963
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.44
TPSA :	42.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.127 mg/ml ; 0.000502 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.12 mg/ml ; 0.000475 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000526 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	3439
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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