1,4-Di-tert-butylbenzene

Introduction

CAS No. :	1012-72-2	MDL No. :	MFCD00008836
Formula :	C14H22	Boiling Point :	No data available
Linear Structure Formula :	C6H4((CH3)3C)2	InChI Key :	OOWNNCMFKFBNOF-UHFFFAOYSA-N
M.W :	190.32	Pubchem ID :	13895
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.98
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-2.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	6.48
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	5.58
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	4.77

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.29
Solubility :	0.000982 mg/ml ; 0.00000516 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.28
Solubility :	0.000101 mg/ml ; 0.00000053 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00288 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.0

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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