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CAS 1417805-15-2 Albatrelin A molecular structure lightbox
CAS RN: 1417805-15-2

Albatrelin A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250820 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1417805-15-2
  • Purity/Analytical Methods: >99.0%
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1417805-15-2 / methyl 4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoate

Standard CAS: 1417805-15-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1417805-15-2
Multi CAS
No
Molecular Formula
C24H34O4
Molecular Weight
386.500000
Exact Mass
386.245710
SMILES
CC1=C(C(=CC(=C1C(=O)OC)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-19(5)23(24(27)28-6)22(26)15-21(20)25/h9,11,13,15,25-26H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKey
XISGBSYLXCXJCJ-OUBUNXTGSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
114.97
TPSA
66.76

LogP / Solubility

WLOGP
6.15
MLOGP
5.44
XLogP3
7.6
Consensus LogP
6.4
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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