2-(tert-Butyl)-4-ethylphenol

Introduction

CAS No. :	96-70-8	MDL No. :	MFCD00069413
Formula :	C12H18O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LZHCVNIARUXHAL-UHFFFAOYSA-N
M.W :	178.27	Pubchem ID :	7309
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.51
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) :	-4.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0237 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.0062 mg/ml ; 0.0000348 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0269 mg/ml ; 0.000151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.22

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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