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CAS 125356-08-3 Antiquorin molecular structure lightbox
CAS RN: 125356-08-3

Antiquorin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260426 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS125356-08-3
  • Purity/Analytical Methods: >99.0%
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125356-08-3 / 13-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione

Standard CAS: 125356-08-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125356-08-3
Multi CAS
No
Molecular Formula
C20H28O3
Molecular Weight
316.400000
Exact Mass
316.203845
SMILES
CC1(C2CCC34CC(=C)C(CC3C2(CCC1=O)C)C(C4=O)O)C
InChI
InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)15(21)6-7-19(13,4)14(20)9-12(11)16(22)17(20)23/h12-14,16,22H,1,5-10H2,2-4H3
InChIKey
UQKJSKXVMBIKGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.65
TPSA
54.37

LogP / Solubility

WLOGP
3.3
MLOGP
2.92
XLogP3
2.5
Consensus LogP
2.91
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
9.5

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