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CAS 68635-50-7 Deloxolone molecular structure lightbox
CAS RN: 68635-50-7

Deloxolone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260330 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS68635-50-7
  • Purity/Analytical Methods: >99.0%
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68635-50-7 / (2S,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-2-carboxylic acid

Standard CAS: 68635-50-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68635-50-7
Multi CAS
Yes
Molecular Formula
C34H52O6
Molecular Weight
556.800000
Exact Mass
556.376389
InChI
InChI=1S/C34H52O6/c1-29(2)23-12-15-34(7)24(32(23,5)14-13-25(29)40-27(37)11-10-26(35)36)9-8-21-22-20-31(4,28(38)39)17-16-30(22,3)18-19-33(21,34)6/h9,21-23,25H,8,10-20H2,1-7H3,(H,35,36)(H,38,39)/t21-,22+,23+,25+,30-,31+,32+,33-,34-/m1/s1
InChIKey
VRFVGZRKFFTPCG-KYHPDETOSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.85
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
153.42
TPSA
100.9

LogP / Solubility

WLOGP
7.65
MLOGP
6.77
XLogP3
7.6
Consensus LogP
7.34
Log S (ESOL)
-7.78
Class (ESOL)
Insoluble
Log S (Ali)
-9.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.69

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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