2-(4-(tert-Butyl)phenyl)acetonitrile

Introduction

CAS No. :	3288-99-1	MDL No. :	MFCD00128112
Formula :	C12H15N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QKJPXROEIJPNHG-UHFFFAOYSA-N
M.W :	173.25	Pubchem ID :	76784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.23
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.173 mg/ml ; 0.000997 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.125 mg/ml ; 0.000719 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.014 mg/ml ; 0.0000805 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

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

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