3-tert-Butylphenol

Introduction

CAS No. :	585-34-2	MDL No. :	MFCD00002300
Formula :	C10H14O	Boiling Point :	No data available
Linear Structure Formula :	HOC6H4C(CH3)3	InChI Key :	CYEKUDPFXBLGHH-UHFFFAOYSA-N
M.W :	150.22	Pubchem ID :	11450
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.73
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.0974 mg/ml ; 0.000649 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0597 mg/ml ; 0.000398 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.146 mg/ml ; 0.000971 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P273-P260-P264-P280-P391-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	2430
Hazard Statements:	H314-H411	Packing Group:	Ⅲ
GHS Pictogram:

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