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CAS 19254-69-4 Ergosta-4,6,8(14),22-tetraen-3-one molecular structure lightbox
CAS RN: 19254-69-4

Ergosta-4,6,8(14),22-tetraen-3-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250613 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS19254-69-4
  • Purity/Analytical Methods: >99.0%
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19254-69-4 / (9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 19254-69-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19254-69-4
Multi CAS
No
Molecular Formula
C28H40O
Molecular Weight
392.600000
Exact Mass
392.307916
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C
InChI
InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24+,26-,27-,28+/m0/s1
InChIKey
OIMXTYUHMBQQJM-HSVWHVBGSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.68
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
122.46
TPSA
17.07

LogP / Solubility

WLOGP
7.46
MLOGP
6.59
XLogP3
6.8
Consensus LogP
6.95
Log S (ESOL)
-6.71
Class (ESOL)
Insoluble
Log S (Ali)
-8.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
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)
0.18

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
6

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