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CAS 1332577-02-2 1,2,4-Benzenetricarboxylic acid, 5-[[[(3-phenoxyphenyl)Methyl][(1S)-1,2,3,4-tetrahydro-1-naphthalenyl]aMino]carbonyl]-, 1,2,4-triMethyl ester molecular structure lightbox
CAS RN: 1332577-02-2

1,2,4-Benzenetricarboxylic acid, 5-[[[(3-phenoxyphenyl)Methyl][(1S)-1,2,3,4-tetrahydro-1-naphthalenyl]aMino]carbonyl]-, 1,2,4-triMethyl ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250518 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1332577-02-2
  • Purity/Analytical Methods: >99.0%
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1332577-02-2 / trimethyl 5-[(3-phenoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylate

Standard CAS: 1332577-02-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1332577-02-2
Multi CAS
No
Molecular Formula
C36H33NO8
Molecular Weight
607.600000
Exact Mass
607.220617
SMILES
COC(=O)C1=CC(=C(C=C1C(=O)N(CC2=CC(=CC=C2)OC3=CC=CC=C3)[C@H]4CCCC5=CC=CC=C45)C(=O)OC)C(=O)OC
InChI
InChI=1S/C36H33NO8/c1-42-34(39)29-21-31(36(41)44-3)30(35(40)43-2)20-28(29)33(38)37(32-18-10-13-24-12-7-8-17-27(24)32)22-23-11-9-16-26(19-23)45-25-14-5-4-6-15-25/h4-9,11-12,14-17,19-21,32H,10,13,18,22H2,1-3H3/t32-/m0/s1
InChIKey
FQSCBXZGKCCVTG-YTTGMZPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.22
Rotatable bonds
9
H-bond acceptors
8
Molar refractivity
165.41
TPSA
108.44

LogP / Solubility

WLOGP
6.56
MLOGP
5.82
XLogP3
6.2
Consensus LogP
6.19
Log S (ESOL)
-7.54
Class (ESOL)
Insoluble
Log S (Ali)
-9.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.77

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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