3-(tert-Butyl)-4-methoxyphenol

Introduction

CAS No. :	88-32-4	MDL No. :	MFCD00057667
Formula :	C11H16O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IMOYOUMVYICGCA-UHFFFAOYSA-N
M.W :	180.24	Pubchem ID :	6932
Synonyms :	3-tert-Butyl-4-methoxyphenol	Chemical Name :	3-(tert-Butyl)-4-methoxyphenol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.23
TPSA :	29.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.117 mg/ml ; 0.000647 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0569 mg/ml ; 0.000316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.125 mg/ml ; 0.000693 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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