4-Bromothioanisole

Introduction

CAS No. :	104-95-0	MDL No. :	MFCD00000102
Formula :	C7H7BrS	Boiling Point :	-
Linear Structure Formula :	C6H4(SCH3)Br	InChI Key :	YEUYZNNBXLMFCW-UHFFFAOYSA-N
M.W :	203.10	Pubchem ID :	66037
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.86
TPSA :	25.3 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) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	3.64
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	3.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0654 mg/ml ; 0.000322 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.0972 mg/ml ; 0.000478 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.036 mg/ml ; 0.000177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501	UN#:	3335
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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