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CAS 82857-38-3 Wandonorm molecular structure lightbox
CAS RN: 82857-38-3

Wandonorm

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260101 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS82857-38-3
  • Purity/Analytical Methods: >99.0%
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82857-38-3 / [1-(tert-butylamino)-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-yl] benzoate;propanedioic acid

Standard CAS: 82857-38-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
82857-38-3
Multi CAS
No
Molecular Formula
C26H32N2O7
Molecular Weight
484.500000
Exact Mass
484.220951
InChI
InChI=1S/C23H28N2O3.C3H4O4/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17;4-2(5)1-3(6)7/h5-13,18,24-25H,14-15H2,1-4H3;1H2,(H,4,5)(H,6,7)
InChIKey
LDOONRJGLKHGJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
15
Fraction Csp3
0.35
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
4
Molar refractivity
131.82
TPSA
137.95

LogP / Solubility

WLOGP
4.01
MLOGP
3.57
XLogP3
4.01
Consensus LogP
3.86
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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