4-tert-Octylphenol

Introduction

CAS No. :	140-66-9	MDL No. :	MFCD00002368
Formula :	C14H22O	Boiling Point :	-
Linear Structure Formula :	HOC6H4C(CH3)2CH2C(CH3)3	InChI Key :	ISAVYTVYFVQUDY-UHFFFAOYSA-N
M.W :	206.32	Pubchem ID :	8814
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.7
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	5.04
Log Po/w (WLOGP) :	4.11
Log Po/w (MLOGP) :	3.87
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.00836 mg/ml ; 0.0000405 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.21
Solubility :	0.00128 mg/ml ; 0.00000622 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.27
Solubility :	0.0112 mg/ml ; 0.0000542 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.34

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H315-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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