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CAS 214558-72-2 YM-58790 molecular structure lightbox
CAS RN: 214558-72-2

YM-58790

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS214558-72-2
  • Purity/Analytical Methods: >99.0%
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214558-72-2 / [1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl] N-benzhydrylcarbamate;hydrochloride

Standard CAS: 214558-72-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214558-72-2
Multi CAS
No
Molecular Formula
C27H32ClN3O2
Molecular Weight
466.000000
Exact Mass
465.218305
SMILES
CNC1=CC=C(C=C1)CN2CCC(CC2)OC(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4.Cl
InChI
InChI=1S/C27H31N3O2.ClH/c1-28-24-14-12-21(13-15-24)20-30-18-16-25(17-19-30)32-27(31)29-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23;/h2-15,25-26,28H,16-20H2,1H3,(H,29,31);1H
InChIKey
WKHYQXVQUGLLOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
135.88
TPSA
53.6

LogP / Solubility

WLOGP
5.63
MLOGP
4.99
XLogP3
5.63
Consensus LogP
5.42
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.57

Drug-likeness / Medicinal Chemistry

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

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