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CAS 72293-17-5 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-[(4-methyl-1-piperazinyl)methyl]-2-phenyl-, (2R,3S)-rel- molecular structure lightbox
CAS RN: 72293-17-5

1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-[(4-methyl-1-piperazinyl)methyl]-2-phenyl-, (2R,3S)-rel-

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  • Product code: starshine_CAS72293-17-5
  • Purity/Analytical Methods: >99.0%
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72293-17-5 / (2R,3S)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

Standard CAS: 72293-17-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72293-17-5
Multi CAS
Yes
Molecular Formula
C21H25N3OS
Molecular Weight
367.500000
Exact Mass
367.171834
InChI
InChI=1S/C21H25N3OS/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25/h2-10,17,20H,11-15H2,1H3,(H,22,25)/t17-,20+/m1/s1
InChIKey
YGOYABDTPZVXLE-XLIONFOSSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
107.54
TPSA
35.58

LogP / Solubility

WLOGP
3.34
MLOGP
2.96
XLogP3
2.7
Consensus LogP
3
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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