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CAS 224186-05-4 Integracin B molecular structure lightbox
CAS RN: 224186-05-4

Integracin B

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251207 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS224186-05-4
  • Purity/Analytical Methods: >99.0%
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224186-05-4 / [(4R)-11-(3,5-dihydroxyphenyl)undecan-4-yl] 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoate

Standard CAS: 224186-05-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
224186-05-4
Multi CAS
No
Molecular Formula
C35H54O7
Molecular Weight
586.800000
Exact Mass
586.386954
SMILES
CCC[C@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@H](CCC)CCCCCCCC2=CC(=CC(=C2)O)O)O
InChI
InChI=1S/C35H54O7/c1-3-15-28(36)19-13-9-6-8-12-18-27-23-31(39)25-33(40)34(27)35(41)42-32(16-4-2)20-14-10-5-7-11-17-26-21-29(37)24-30(38)22-26/h21-25,28,32,36-40H,3-20H2,1-2H3/t28-,32-/m1/s1
InChIKey
IKNYNBVDLOWJFN-AKGWNBJDSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
12
Fraction Csp3
0.63
Rotatable bonds
22
H-bond acceptors
7
H-bond donors
5
Molar refractivity
167.38
TPSA
127.45

LogP / Solubility

WLOGP
8.46
MLOGP
7.49
XLogP3
10.8
Consensus LogP
8.92
Log S (ESOL)
-7.57
Class (ESOL)
Insoluble
Log S (Ali)
-10.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.14
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)
-0.29

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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