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CAS 217096-49-6 Hugorosenone molecular structure lightbox
CAS RN: 217096-49-6

Hugorosenone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS217096-49-6
  • Purity/Analytical Methods: >99.0%
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217096-49-6 / (2R,4bR,7R,8aR,10aR)-7-ethenyl-2-hydroxy-1,1,4b,7-tetramethyl-2,5,6,8,8a,9,10,10a-octahydrophenanthren-3-one

Standard CAS: 217096-49-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217096-49-6
Multi CAS
No
Molecular Formula
C20H30O2
Molecular Weight
302.500000
Exact Mass
302.224580
SMILES
C[C@]1(CC[C@@]2([C@@H](C1)CC[C@@H]3C2=CC(=O)[C@@H](C3(C)C)O)C)C=C
InChI
InChI=1S/C20H30O2/c1-6-19(4)9-10-20(5)13(12-19)7-8-14-15(20)11-16(21)17(22)18(14,2)3/h6,11,13-14,17,22H,1,7-10,12H2,2-5H3/t13-,14-,17+,19-,20-/m1/s1
InChIKey
QPBXGHPGNJJSFO-GVEXGNBASA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.35
TPSA
37.3

LogP / Solubility

WLOGP
4.29
MLOGP
3.79
XLogP3
5.1
Consensus LogP
4.39
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
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)
-1.52

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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