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CAS 235104-43-5 1S,2S-N,N’-bis(1-naphthalenylMethyl)-1,2-diphenyl-1,2-EthanediaMine molecular structure lightbox
CAS RN: 235104-43-5

1S,2S-N,N’-bis(1-naphthalenylMethyl)-1,2-diphenyl-1,2-EthanediaMine

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5 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260201 100mg / 250mg Confirm by inquiry Shanghai Inquiry
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  • Product code: starshine_CAS235104-43-5
  • Purity/Analytical Methods: >99.0%
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235104-43-5 / (1S,2S)-N,N'-bis(naphthalen-1-ylmethyl)-1,2-diphenylethane-1,2-diamine

Standard CAS: 235104-43-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
235104-43-5
Multi CAS
No
Molecular Formula
C36H32N2
Molecular Weight
492.700000
Exact Mass
492.256549
SMILES
C1=CC=C(C=C1)[C@@H]([C@H](C2=CC=CC=C2)NCC3=CC=CC4=CC=CC=C43)NCC5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C36H32N2/c1-3-15-29(16-4-1)35(37-25-31-21-11-19-27-13-7-9-23-33(27)31)36(30-17-5-2-6-18-30)38-26-32-22-12-20-28-14-8-10-24-34(28)32/h1-24,35-38H,25-26H2/t35-,36-/m0/s1
InChIKey
XANGKRYJCUWBHS-ZPGRZCPFSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
32
Fraction Csp3
0.11
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
2
Molar refractivity
159.94
TPSA
24.06

LogP / Solubility

WLOGP
8.36
MLOGP
7.39
XLogP3
7.9
Consensus LogP
7.88
Log S (ESOL)
-8.19
Class (ESOL)
Insoluble
Log S (Ali)
-9.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.88
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)
0.21

Drug-likeness / Medicinal Chemistry

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

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