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CAS 901-93-9 ESTRONE ACETATE molecular structure lightbox
CAS RN: 901-93-9

ESTRONE ACETATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251126 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS901-93-9
  • Purity/Analytical Methods: >99.0%
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901-93-9 / (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) acetate

Standard CAS: 901-93-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
901-93-9
Multi CAS
Yes
Molecular Formula
C20H24O3
Molecular Weight
312.400000
Exact Mass
312.172545
InChI
InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3
InChIKey
KDPQTPZDVJHMET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
87.38
TPSA
43.37

LogP / Solubility

WLOGP
4.04
MLOGP
3.57
XLogP3
3.2
Consensus LogP
3.6
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

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
5

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