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CAS 53-45-2 3-DEOXYESTRONE molecular structure lightbox
CAS RN: 53-45-2

3-DEOXYESTRONE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260429 25mg In stock Shanghai Inquiry
  • Product code: starshine_CAS53-45-2
  • Purity/Analytical Methods: >99.0%
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53-45-2 / (8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

Standard CAS: 53-45-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53-45-2
Multi CAS
Yes
Molecular Formula
C18H22O
Molecular Weight
254.400000
Exact Mass
254.167065
InChI
InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKey
LGHBWDKMGOIZKH-CBZIJGRNSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.61
H-bond acceptors
1
Molar refractivity
76.07
TPSA
17.07

LogP / Solubility

WLOGP
4.11
MLOGP
3.62
XLogP3
3.5
Consensus LogP
3.74
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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