(4S,6S)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydr

Introduction

CAS No. :	130693-82-2	MDL No. :	MFCD00884659
Formula :	C10H17ClN2O4S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OSRUSFPMRGDLAG-QMGYSKNISA-N
M.W :	360.90	Pubchem ID :	6918132
Synonyms :	MK-507;L-671,152;(4Strans)4(ethylamino)56dihydro6methyl4Hthieno23bthiopyran2sulfonamide 77dioxide monohydrochloride.;(2S4S)2Ethylamino4methyl55dioxo57dithiabicyclo4.3.0nona810diene8sulfonamide hydrochloride;TRUSOPT;Dorzolamide (hydrochloride);MK-507 HCl;MK507 hydrochloride;L671152 hydrochloride;Dorzolamide hydrochloride	Chemical Name :	(4S,6S)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide hydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.25
TPSA :	151.33 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.538 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0374 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.664 mg/ml ; 0.00184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine