11-Oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid

Introduction

CAS No. :	440627-14-5	MDL No. :	MFCD03019857
Formula :	C14H9NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OAXKROVRBSKYFV-UHFFFAOYSA-N
M.W :	271.29	Pubchem ID :	23940697
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.67
TPSA :	91.7 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0953 mg/ml ; 0.000351 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0272 mg/ml ; 0.0001 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00664 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.75

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