2-(2-(Benzyloxy)-5-(tert-butyl)phenyl)-2-methylpropanenitrile

Introduction

CAS No. :	1246213-27-3	MDL No. :	MFCD26393887
Formula :	C21H25NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OQNXXSOKIYYHPZ-UHFFFAOYSA-N
M.W :	307.43	Pubchem ID :	59544151
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.71
TPSA :	33.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	5.64
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	4.27
Log Po/w (SILICOS-IT) :	5.55
Consensus Log Po/w :	4.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00136 mg/ml ; 0.00000441 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.1
Solubility :	0.000246 mg/ml ; 0.000000799 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.16
Solubility :	0.0000211 mg/ml ; 0.0000000685 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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