3-(Benzyloxy)-4-methoxybenzonitrile

Introduction

CAS No. :	52805-37-5	MDL No. :	MFCD01444752
Formula :	C15H13NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DTALPOKFNPTJSF-UHFFFAOYSA-N
M.W :	239.27	Pubchem ID :	2752276
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.63
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	2.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0769 mg/ml ; 0.000321 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0555 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00126 mg/ml ; 0.00000525 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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