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CAS 508-24-7 TUMULOSIC ACID molecular structure lightbox
CAS RN: 508-24-7

TUMULOSIC ACID

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Batchno.20260322 1mg Out of stock Inquiry
  • Product code: starshine_CAS508-24-7
  • Purity/Analytical Methods: >99.0%
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508-24-7 / 2-(3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid

Standard CAS: 508-24-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
508-24-7
Multi CAS
Yes
Molecular Formula
C31H50O4
Molecular Weight
486.700000
Exact Mass
486.370910
InChI
InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h18,20,23-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)
InChIKey
XADJANKGURNTIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.84
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
140.78
TPSA
77.76

LogP / Solubility

WLOGP
6.76
MLOGP
5.98
XLogP3
6.7
Consensus LogP
6.48
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-8.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.16
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)
-0.89

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
7

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