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CAS 690996-26-0 15,16-Dehydro Estradiol 3-Benzyl Ether molecular structure lightbox
CAS RN: 690996-26-0

15,16-Dehydro Estradiol 3-Benzyl Ether

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260226 25mg In stock Shanghai Inquiry
  • Product code: starshine_CAS690996-26-0
  • Purity/Analytical Methods: >99.0%
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690996-26-0 / 13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol

Standard CAS: 690996-26-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
690996-26-0
Multi CAS
Yes
Molecular Formula
C25H28O2
Molecular Weight
360.500000
Exact Mass
360.208930
InChI
InChI=1S/C25H28O2/c1-25-14-13-21-20-10-8-19(27-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)26/h2-6,8,10-12,15,21-24,26H,7,9,13-14,16H2,1H3
InChIKey
YWHIUZLVKVDQAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
107.75
TPSA
29.46

LogP / Solubility

WLOGP
5.26
MLOGP
4.65
XLogP3
5.4
Consensus LogP
5.1
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.19

Drug-likeness / Medicinal Chemistry

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

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