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CAS 224186-03-2 Integracin A molecular structure lightbox
CAS RN: 224186-03-2

Integracin A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251008 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS224186-03-2
  • Purity/Analytical Methods: >99.0%
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224186-03-2 / 11-(3,5-dihydroxyphenyl)undecan-4-yl 2-(8-acetyloxyundecyl)-4,6-dihydroxybenzoate

Standard CAS: 224186-03-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
224186-03-2
Multi CAS
No
Molecular Formula
C37H56O8
Molecular Weight
628.800000
Exact Mass
628.397519
SMILES
CCCC(CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC(CCC)CCCCCCCC2=CC(=CC(=C2)O)O)OC(=O)C
InChI
InChI=1S/C37H56O8/c1-4-16-33(44-27(3)38)20-14-11-7-9-13-19-29-24-32(41)26-35(42)36(29)37(43)45-34(17-5-2)21-15-10-6-8-12-18-28-22-30(39)25-31(40)23-28/h22-26,33-34,39-42H,4-21H2,1-3H3
InChIKey
LCCCZIASPPCLCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
23
H-bond acceptors
8
H-bond donors
4
Molar refractivity
176.93
TPSA
133.52

LogP / Solubility

WLOGP
9.03
MLOGP
8
XLogP3
11.4
Consensus LogP
9.48
Log S (ESOL)
-8.11
Class (ESOL)
Insoluble
Log S (Ali)
-11.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.14

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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