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CAS 58115-31-4 TMC-58B molecular structure lightbox
CAS RN: 58115-31-4

TMC-58B

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260430 100mg In stock Shanghai Inquiry
Batchno.20250123 10mg In stock Shanghai Inquiry
Batchno.20250922 1mg In stock Shanghai Inquiry
Batchno.20250831 25mg In stock Shanghai Inquiry
Batchno.20250627 50mg In stock Shanghai Inquiry
Batchno.20260121 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS58115-31-4
  • Purity/Analytical Methods: >99.0%
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58115-31-4 / N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

Standard CAS: 58115-31-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58115-31-4
Multi CAS
Yes
Molecular Formula
C25H26N2O3
Molecular Weight
402.500000
Exact Mass
402.194343
InChI
InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1
InChIKey
KSVKECXWDNCRTM-GOTSBHOMSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
3
Molar refractivity
117
TPSA
78.43

LogP / Solubility

WLOGP
2.75
MLOGP
2.44
XLogP3
3.9
Consensus LogP
3.03
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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