[email protected]
CAS 134404-52-7 Seocalcitol molecular structure lightbox
CAS RN: 134404-52-7

Seocalcitol

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250925 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS134404-52-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

134404-52-7 / trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Standard CAS: 134404-52-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
134404-52-7
Multi CAS
No
Molecular Formula
C30H46O3
Molecular Weight
454.700000
Exact Mass
454.344695
SMILES
CCC(CC)(/C=C/C=C/[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/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
InChIKey
LVLLALCJVJNGQQ-SEODYNFXSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.67
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
3
Molar refractivity
137.7
TPSA
60.69

LogP / Solubility

WLOGP
6.43
MLOGP
5.69
XLogP3
5.8
Consensus LogP
5.97
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-7.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.79
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)
-0.93

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

Customers Also Viewed

Get In Touch

Contact Us