4-tert-Butylbenzenethiol

Introduction

CAS No. :	2396-68-1	MDL No. :	MFCD00022067
Formula :	C10H14S	Boiling Point :	-
Linear Structure Formula :	(CH3)3C(C6H4)SH	InChI Key :	GNXBFFHXJDZGEK-UHFFFAOYSA-N
M.W :	166.28	Pubchem ID :	75454
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.96
TPSA :	38.8 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) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0614 mg/ml ; 0.000369 mol/l
Class :	Soluble
Log S (Ali) :	-4.03
Solubility :	0.0156 mg/ml ; 0.0000935 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.71
Solubility :	0.0324 mg/ml ; 0.000195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.0

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2810
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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