(2-Bromophenyl)(2,2-diethoxyethyl)sulfane

Introduction

CAS No. :	137105-52-3	MDL No. :	MFCD06657717
Formula :	C12H17BrO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SDZIZUSDBKSUJL-UHFFFAOYSA-N
M.W :	305.23	Pubchem ID :	12045537
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.07
TPSA :	43.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.0386 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0139 mg/ml ; 0.0000456 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.00417 mg/ml ; 0.0000136 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

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

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