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CAS 80830-42-8 Rentiapril molecular structure lightbox
CAS RN: 80830-42-8

Rentiapril

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251112 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS80830-42-8
  • Purity/Analytical Methods: >99.0%
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80830-42-8 / (2R,4R)-2-(2-hydroxyphenyl)-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

Standard CAS: 80830-42-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80830-42-8
Multi CAS
Yes
Molecular Formula
C13H15NO4S2
Molecular Weight
313.400000
Exact Mass
313.044250
InChI
InChI=1S/C13H15NO4S2/c15-10-4-2-1-3-8(10)12-14(11(16)5-6-19)9(7-20-12)13(17)18/h1-4,9,12,15,19H,5-7H2,(H,17,18)/t9-,12+/m0/s1
InChIKey
BSHDUMDXSRLRBI-JOYOIKCWSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
80.05
TPSA
77.84

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.3
Consensus LogP
1.53
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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