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CAS 220334-14-5 Volixibat potassium molecular structure lightbox
CAS RN: 220334-14-5

Volixibat potassium

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5 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250630 5mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260121 100mg In stock Shanghai Inquiry
Batchno.20251214 10mg In stock Shanghai Inquiry
Batchno.20250330 250mg Out of stock Inquiry
Batchno.20250219 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS220334-14-5
  • Purity/Analytical Methods: >99.0%
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220334-14-5 / (4S)-4-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid

Standard CAS: 220334-14-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220334-14-5
Multi CAS
No
Molecular Formula
C39H62N10O15
Molecular Weight
911.000000
Exact Mass
910.439611
SMILES
CC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
InChI
InChI=1S/C39H62N10O15/c1-21(52)42-24(7-2-3-15-40)37(62)47-16-4-8-27(47)36(61)45-25(19-50)34(59)46-26(20-51)38(63)49-18-6-10-29(49)39(64)48-17-5-9-28(48)35(60)44-23(12-14-31(55)56)33(58)43-22(32(41)57)11-13-30(53)54/h22-29,50-51H,2-20,40H2,1H3,(H2,41,57)(H,42,52)(H,43,58)(H,44,60)(H,45,61)(H,46,59)(H,53,54)(H,55,56)/t22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
NJSODKGEFNFGRI-PJYAFMLMSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Fraction Csp3
0.72
Rotatable bonds
25
H-bond acceptors
14
H-bond donors
11
Molar refractivity
219.54
TPSA
390.6

LogP / Solubility

WLOGP
-5.27
MLOGP
-4.55
XLogP3
-7.6
Consensus LogP
-5.81
Log S (ESOL)
-0.52
Class (ESOL)
Very soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.02

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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