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CAS 36450-01-8 6-HydroxystigMasta-4,22-dien-3-one molecular structure lightbox
CAS RN: 36450-01-8

6-HydroxystigMasta-4,22-dien-3-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251024 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS36450-01-8
  • Purity/Analytical Methods: >99.0%
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36450-01-8 / (6R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 36450-01-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36450-01-8
Multi CAS
Yes
Molecular Formula
C29H46O2
Molecular Weight
426.700000
Exact Mass
426.349781
InChI
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1
InChIKey
FFKIQLXJMQUBQZ-IRLJAPRMSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
128.51
TPSA
37.3

LogP / Solubility

WLOGP
6.98
MLOGP
6.17
XLogP3
7.2
Consensus LogP
6.78
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-8.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.83
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)
-0.37

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
7.5

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