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CAS 130217-16-2 Adenostemmoic acid B molecular structure lightbox
CAS RN: 130217-16-2

Adenostemmoic acid B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251204 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS130217-16-2
  • Purity/Analytical Methods: >99.0%
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130217-16-2 / 10,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Standard CAS: 130217-16-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130217-16-2
Multi CAS
No
Molecular Formula
C20H28O5
Molecular Weight
348.400000
Exact Mass
348.193674
SMILES
CC1(CCCC2(C1CCC34C2(C(CC(C3)C(=C)C4=O)O)O)C)C(=O)O
InChI
InChI=1S/C20H28O5/c1-11-12-9-14(21)20(25)18(3)7-4-6-17(2,16(23)24)13(18)5-8-19(20,10-12)15(11)22/h12-14,21,25H,1,4-10H2,2-3H3,(H,23,24)
InChIKey
UVEPVLCUQGRNSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
90.69
TPSA
94.83

LogP / Solubility

WLOGP
2.3
MLOGP
2.05
XLogP3
1.8
Consensus LogP
2.05
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.96
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)
-3.21

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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