1,4-Di-tert-butyl-2,5-dimethoxybenzene

Introduction

CAS No. :	7323-63-9	MDL No. :	MFCD00026281
Formula :	C16H26O2	Boiling Point :	No data available
Linear Structure Formula :	C6H2(C(CH3)3)2(OCH3)2	InChI Key :	ATGCJUULFWEWPY-UHFFFAOYSA-N
M.W :	250.38	Pubchem ID :	138995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.97
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	5.83
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	3.71
Log Po/w (SILICOS-IT) :	4.45
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.05
Solubility :	0.00224 mg/ml ; 0.00000896 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.99
Solubility :	0.000257 mg/ml ; 0.00000103 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00209 mg/ml ; 0.00000836 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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