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CAS 15790-02-0 Tropodifene molecular structure lightbox
CAS RN: 15790-02-0

Tropodifene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250522 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS15790-02-0
  • Purity/Analytical Methods: >99.0%
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15790-02-0 / [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(4-acetyloxyphenyl)-2-phenylpropanoate

Standard CAS: 15790-02-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15790-02-0
Multi CAS
No
Molecular Formula
C25H29NO4
Molecular Weight
407.500000
Exact Mass
407.209658
SMILES
CC(=O)OC1=CC=C(C=C1)CC(C2=CC=CC=C2)C(=O)OC3C[C@H]4CC[C@@H](C3)N4C
InChI
InChI=1S/C25H29NO4/c1-17(27)29-22-12-8-18(9-13-22)14-24(19-6-4-3-5-7-19)25(28)30-23-15-20-10-11-21(16-23)26(20)2/h3-9,12-13,20-21,23-24H,10-11,14-16H2,1-2H3/t20-,21+,23?,24?
InChIKey
WYYRXLABEPJODI-MNZGCLKASA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
114.33
TPSA
55.84

LogP / Solubility

WLOGP
4.11
MLOGP
3.64
XLogP3
4.2
Consensus LogP
3.98
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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