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CAS 72025-60-6 LEUKOTRIENE C4 molecular structure lightbox
CAS RN: 72025-60-6

LEUKOTRIENE C4

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250905 40μl In stock Shanghai Inquiry
  • Product code: starshine_CAS72025-60-6
  • Purity/Analytical Methods: >99.0%
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72025-60-6 / 6-[2-[(4-amino-4-carboxybutanoyl)amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Standard CAS: 72025-60-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72025-60-6
Multi CAS
Yes
Molecular Formula
C30H47N3O9S
Molecular Weight
625.800000
Exact Mass
625.303301
InChI
InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1
InChIKey
GWNVDXQDILPJIG-NXOLIXFESA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.57
Rotatable bonds
25
H-bond acceptors
8
H-bond donors
7
Molar refractivity
166.48
TPSA
216.35

LogP / Solubility

WLOGP
2.78
MLOGP
2.49
XLogP3
0.7
Consensus LogP
1.99
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.57

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
6

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