Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate

Introduction

CAS No. :	188614-01-9	MDL No. :	MFCD00449104
Formula :	C10H9NO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UFSVRHNRNVVBJR-UHFFFAOYSA-N
M.W :	223.25	Pubchem ID :	699501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.77
TPSA :	80.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.45 mg/ml ; 0.00648 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.61 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.184 mg/ml ; 0.000826 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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