2-(((4-Phenoxyphenyl)sulfonyl)methyl)thiirane

Introduction

CAS No. :	292605-14-2	MDL No. :	MFCD09836266
Formula :	C15H14O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSONWRHLFZYHIN-UHFFFAOYSA-N
M.W :	306.40	Pubchem ID :	9883002
Synonyms :	Matrix Metalloproteinase-2/9 Inhibitor IV;MMP-2/MMP-9 Inhibitor IV	Chemical Name :	2-(((4-Phenoxyphenyl)sulfonyl)methyl)thiirane

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.14
TPSA :	77.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0426 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (Ali) :	-4.47
Solubility :	0.0104 mg/ml ; 0.000034 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.00121 mg/ml ; 0.00000396 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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