154127-42-1|(S)-4-Hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamid

Introduction

CAS No. :	154127-42-1	MDL No. :	MFCD09033313
Formula :	C10H16N2O6S3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UHIWBQIWXWWDKT-MRVPVSSYSA-N
M.W :	356.44	Pubchem ID :	15225314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.55
TPSA :	172.0 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) :	-9.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.61
Log Po/w (XLOGP3) :	-0.89
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	-1.93
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	16.5 mg/ml ; 0.0462 mol/l
Class :	Very soluble
Log S (Ali) :	-2.24
Solubility :	2.05 mg/ml ; 0.00576 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	10.3 mg/ml ; 0.0289 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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