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CAS 2098-66-0 Cyproterone molecular structure lightbox
CAS RN: 2098-66-0

Cyproterone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250804 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2098-66-0
  • Purity/Analytical Methods: >99.0%
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2098-66-0 / (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one

Standard CAS: 2098-66-0 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2098-66-0
Multi CAS
No
Molecular Formula
C22H27ClO3
Molecular Weight
374.900000
Exact Mass
374.164872
SMILES
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)O
InChI
InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1
InChIKey
DUSHUSLJJMDGTE-ZJPMUUANSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
99.41
TPSA
54.37

LogP / Solubility

WLOGP
4.04
MLOGP
3.57
XLogP3
3.1
Consensus LogP
3.57
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
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
Yes
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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