2-tert-Butyl-4-methylphenol

Introduction

CAS No. :	2409-55-4	MDL No. :	MFCD00002381
Formula :	C11H16O	Boiling Point :	-
Linear Structure Formula :	HOC6H3(C(CH3)3)CH3	InChI Key :	IKEHOXWJQXIQAG-UHFFFAOYSA-N
M.W :	164.24	Pubchem ID :	17004
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.7
TPSA :	20.23 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) :	-4.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0406 mg/ml ; 0.000247 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0163 mg/ml ; 0.0000995 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0639 mg/ml ; 0.000389 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:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	2430
Hazard Statements:	H314-H411	Packing Group:	Ⅲ
GHS Pictogram:

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