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CAS 131875-08-6 Lexacalcitol molecular structure lightbox
CAS RN: 131875-08-6

Lexacalcitol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250821 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS131875-08-6
  • Purity/Analytical Methods: >99.0%
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131875-08-6 / trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Standard CAS: 131875-08-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131875-08-6
Multi CAS
No
Molecular Formula
C29H48O4
Molecular Weight
460.700000
Exact Mass
460.355260
SMILES
CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI
InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1
InChIKey
KLZOTDOJMRMLDX-YBBVPDDNSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.79
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
134.91
TPSA
69.92

LogP / Solubility

WLOGP
5.86
MLOGP
5.19
XLogP3
4.9
Consensus LogP
5.32
Log S (ESOL)
-5.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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