1-(3-(tert-Butyl)phenyl)ethanone

Introduction

CAS No. :	6136-71-6	MDL No. :	MFCD11113485
Formula :	C12H16O	Boiling Point :	No data available
Linear Structure Formula :	(CH3)3CC6H4C(O)CH3	InChI Key :	TVEGMYYTIFLVAP-UHFFFAOYSA-N
M.W :	176.26	Pubchem ID :	13657978
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 :	55.91
TPSA :	17.07 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) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.46
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.084 mg/ml ; 0.000476 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0557 mg/ml ; 0.000316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0202 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H227-H302	Packing Group:
GHS Pictogram:

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