1-(tert-Butyl)-4-methylbenzene

Introduction

CAS No. :	98-51-1	MDL No. :	MFCD00008837
Formula :	C11H16	Boiling Point :	-
Linear Structure Formula :	(CH3)3CC6H4CH3	InChI Key :	QCWXDVFBZVHKLV-UHFFFAOYSA-N
M.W :	148.24	Pubchem ID :	7390
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.68
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) :	-3.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	5.17
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	4.77
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.00656 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.92
Solubility :	0.0018 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.0157 mg/ml ; 0.000106 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302+H332-H315-H319-H335-H411	Packing Group:	Ⅱ
GHS Pictogram:

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