tert-Butyl-4-methoxyphenol

Introduction

CAS No. :	25013-16-5	MDL No. :	MFCD01779059
Formula :	C11H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRBKEAMVRSLQPH-UHFFFAOYSA-N
M.W :	180.24	Pubchem ID :	8456
Synonyms :	Butylated hydroxyanisole;BHA;E320	Chemical Name :	tert-Butyl-4-methoxyphenol

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	108.45
TPSA :	58.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.96
Log Po/w (XLOGP3) :	6.42
Log Po/w (WLOGP) :	5.4
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	4.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.2
Solubility :	0.000229 mg/ml ; 0.000000635 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.45
Solubility :	0.0000128 mg/ml ; 0.0000000354 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.25 mg/ml ; 0.000693 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.42

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P312-P308+P313-P330-P403-P501	UN#:	3077
Hazard Statements:	H302-H350-H411	Packing Group:	Ⅲ
GHS Pictogram:

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