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CAS 130217-20-8 Adenostemmoic acid D molecular structure lightbox
CAS RN: 130217-20-8

Adenostemmoic acid D

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250203 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS130217-20-8
  • Purity/Analytical Methods: >99.0%
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130217-20-8 / 11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Standard CAS: 130217-20-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130217-20-8
Multi CAS
No
Molecular Formula
C20H30O6
Molecular Weight
366.400000
Exact Mass
366.204239
SMILES
CC12CCCC(C1CCC34C2C(CC(C3)C(C4=O)(CO)O)O)(C)C(=O)O
InChI
InChI=1S/C20H30O6/c1-17-5-3-6-18(2,16(24)25)13(17)4-7-19-9-11(8-12(22)14(17)19)20(26,10-21)15(19)23/h11-14,21-22,26H,3-10H2,1-2H3,(H,24,25)
InChIKey
QDNKMJSMTIFSMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
4
Molar refractivity
92.12
TPSA
115.06

LogP / Solubility

WLOGP
1.36
MLOGP
1.21
XLogP3
1.7
Consensus LogP
1.42
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-3.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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