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CAS 1279034-23-9 Quinaprilat-D5 molecular structure lightbox
CAS RN: 1279034-23-9

Quinaprilat-D5

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250621 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1279034-23-9
  • Purity/Analytical Methods: >99.0%
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1279034-23-9 / (3S)-2-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Standard CAS: 1279034-23-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1279034-23-9
Multi CAS
No
Molecular Formula
C23H26N2O5
Molecular Weight
415.500000
Exact Mass
415.215556
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])CC[C@@H](C(=O)O)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O)[2H])[2H]
InChI
InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)/t15-,19-,20-/m0/s1/i2D,3D,4D,7D,8D
InChIKey
FLSLEGPOVLMJMN-KKQRNKNXSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
110.9
TPSA
106.94

LogP / Solubility

WLOGP
2.09
MLOGP
1.86
XLogP3
0.5
Consensus LogP
1.48
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.74

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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