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CAS 60282-87-3 Gestodene molecular structure lightbox
CAS RN: 60282-87-3

Gestodene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260221 1ml In stock Inquiry
  • Product code: ICTG0404
  • Purity/Analytical Methods: >98.0%(HPLC)
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60282-87-3 / 13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one

Standard CAS: 60282-87-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
60282-87-3
Multi CAS
Yes
Molecular Formula
C21H26O2
Molecular Weight
310.400000
Exact Mass
310.193280
InChI
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3
InChIKey
SIGSPDASOTUPFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
90.4
TPSA
37.3

LogP / Solubility

WLOGP
3.66
MLOGP
3.23
XLogP3
2.9
Consensus LogP
3.26
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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