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CAS 858-98-0 3-O-Benzyl Estrone molecular structure lightbox
CAS RN: 858-98-0

3-O-Benzyl Estrone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251120 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS858-98-0
  • Purity/Analytical Methods: >99.0%
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858-98-0 / (8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

Standard CAS: 858-98-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
858-98-0
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/h2-6,8,10,15,21-23H,7,9,11-14,16H2,1H3/t21-,22-,23+,25+/m1/s1
InChIKey
MSINETGATWEUAB-AHCIIZGASA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
106.84
TPSA
26.3

LogP / Solubility

WLOGP
5.69
MLOGP
5.03
XLogP3
5
Consensus LogP
5.24
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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