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CAS 85329-59-5 trichorabdal A molecular structure lightbox
CAS RN: 85329-59-5

trichorabdal A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250515 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS85329-59-5
  • Purity/Analytical Methods: >99.0%
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85329-59-5 / 7-hydroxy-2',2'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehyde

Standard CAS: 85329-59-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85329-59-5
Multi CAS
Yes
Molecular Formula
C20H26O5
Molecular Weight
346.400000
Exact Mass
346.178024
InChI
InChI=1S/C20H26O5/c1-11-12-7-13(22)15-19(6-4-5-18(2,3)14(19)9-21)10-25-17(24)20(15,8-12)16(11)23/h9,12-15,22H,1,4-8,10H2,2-3H3/t12-,13-,14-,15+,19+,20+/m1/s1
InChIKey
KIJKAQHLSSAHOL-HZWIUQJVSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.38
TPSA
80.67

LogP / Solubility

WLOGP
2.07
MLOGP
1.84
XLogP3
2.2
Consensus LogP
2.04
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

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
10

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