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CAS 85801-02-1 Indometacin Farnesil molecular structure lightbox
CAS RN: 85801-02-1

Indometacin Farnesil

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250331 100mg In stock Inquiry
Batchno.20260418 250mg Out of stock Inquiry
Batchno.20250719 25mg In stock Inquiry
Batchno.20251004 50mg In stock Inquiry
  • Product code: ICTI0943
  • Purity/Analytical Methods: >98.0%(HPLC)
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85801-02-1 / 3,7,11-trimethyldodeca-2,6,10-trienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

Standard CAS: 85801-02-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85801-02-1
Multi CAS
Yes
Molecular Formula
C34H40CLNO4
Molecular Weight
562.100000
Exact Mass
561.264587
InChI
InChI=1S/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20-40-33(37)22-30-26(5)36(32-18-17-29(39-6)21-31(30)32)34(38)27-13-15-28(35)16-14-27/h9,11,13-19,21H,7-8,10,12,20,22H2,1-6H3
InChIKey
CFIGYZZVJNJVDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
12
H-bond acceptors
5
Molar refractivity
164.48
TPSA
57.53

LogP / Solubility

WLOGP
8.81
MLOGP
7.79
XLogP3
9.8
Consensus LogP
8.8
Log S (ESOL)
-8.36
Class (ESOL)
Insoluble
Log S (Ali)
-10.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.1

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
4

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