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CAS 1242085-06-8 12-Ursene-3,16,22-triol molecular structure lightbox
CAS RN: 1242085-06-8

12-Ursene-3,16,22-triol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260222 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1242085-06-8
  • Purity/Analytical Methods: >99.0%
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1242085-06-8 / (3S,4aR,6aR,6bS,8S,8aR,9S,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8,9-triol

Standard CAS: 1242085-06-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1242085-06-8
Multi CAS
No
Molecular Formula
C30H50O3
Molecular Weight
458.700000
Exact Mass
458.375995
SMILES
C[C@@H]1C[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O)C)O
InChI
InChI=1S/C30H50O3/c1-17-15-23(32)30(8)24(33)16-29(7)19(25(30)18(17)2)9-10-21-27(5)13-12-22(31)26(3,4)20(27)11-14-28(21,29)6/h9,17-18,20-25,31-33H,10-16H2,1-8H3/t17-,18+,20+,21-,22+,23+,24+,25+,27+,28-,29-,30-/m1/s1
InChIKey
BEGONBGYCMTFIR-RZAVEIDBSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.93
H-bond acceptors
3
H-bond donors
3
Molar refractivity
133.43
TPSA
60.69

LogP / Solubility

WLOGP
5.97
MLOGP
5.28
XLogP3
6.3
Consensus LogP
5.85
Log S (ESOL)
-6.44
Class (ESOL)
Insoluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.59
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)
-1.28

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
9.5

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