106-53-6 4-Bromothiophenol

Introduction

CAS No. :	106-53-6	MDL No. :	MFCD00004845
Formula :	C6H5BrS	Boiling Point :	-
Linear Structure Formula :	Br(C6H4)SH	InChI Key :	FTBCOQFMQSTCQQ-UHFFFAOYSA-N
M.W :	189.07	Pubchem ID :	66049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.39
TPSA :	38.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	3.31
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0459 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0345 mg/ml ; 0.000183 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0822 mg/ml ; 0.000435 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P301+P310-P304+P340-P305+P351+P338-P311-P330-P361+P364-P405-P403+P233-P501	UN#:	2811
Hazard Statements:	H315-H319-H335-H301+H311+H331	Packing Group:	Ⅲ
GHS Pictogram:

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