5-Bromo-2-methoxythioanisole

Introduction

CAS No. :	66623-79-8	MDL No. :	MFCD22488925
Formula :	C8H9BrOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ADJYZINEAMDEFL-UHFFFAOYSA-N
M.W :	233.13	Pubchem ID :	11831323
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.36
TPSA :	34.53 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.072 mg/ml ; 0.000309 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0749 mg/ml ; 0.000321 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0306 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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