4-tert-Amylphenol

Introduction

CAS No. :	80-46-6	MDL No. :	MFCD00002369
Formula :	C11H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	164.24	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.54
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) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0494 mg/ml ; 0.000301 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.0176 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0613 mg/ml ; 0.000373 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:	P280-P303+P361+P353-P304+P340-P305+P351+P338-P310	UN#:	2430
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅱ
GHS Pictogram:

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