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CAS 160598-92-5 Villosin molecular structure lightbox
CAS RN: 160598-92-5

Villosin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260518 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS160598-92-5
  • Purity/Analytical Methods: >99.0%
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160598-92-5 / 4-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one

Standard CAS: 160598-92-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160598-92-5
Multi CAS
No
Molecular Formula
C20H28O2
Molecular Weight
300.400000
Exact Mass
300.208930
SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=CCOC3=O)(C)C
InChI
InChI=1S/C20H28O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7-8,10,16-17H,1,5-6,9,11-13H2,2-4H3/b8-7+/t16-,17-,20+/m0/s1
InChIKey
HVTQZHAAIRBKHO-YSLAMIOMSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.65
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
89.28
TPSA
26.3

LogP / Solubility

WLOGP
4.82
MLOGP
4.26
XLogP3
5.4
Consensus LogP
4.83
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
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)
-1.13

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
4

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