CAS RN: 2090064-66-5
ABI-H0731
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- Product code: starshine_CAS2090064-66-5
- Purity/Analytical Methods: >99.0%
2090064-66-5 / 6,11,11-trioxo-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
Basic Information
CAS
2090064-66-5
Multi CAS
No
Molecular Formula
C19H12F3N3O4S2
Molecular Weight
467.400000
Exact Mass
467.022133
SMILES
C1=CC=C2C(=C1)C(=O)NC3=C(S2(=O)=O)C=CC(=C3)C(=O)NCC4=CN=C(S4)C(F)(F)F
InChI
InChI=1S/C19H12F3N3O4S2/c20-19(21,22)18-24-9-11(30-18)8-23-16(26)10-5-6-15-13(7-10)25-17(27)12-3-1-2-4-14(12)31(15,28)29/h1-7,9H,8H2,(H,23,26)(H,25,27)
InChIKey
LBJVBJYMZKEREY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
104.58
TPSA
105.23
LogP / Solubility
WLOGP
3.49
MLOGP
3.1
XLogP3
2.4
Consensus LogP
3
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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