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CAS 151963-95-0 N-BENZYL-2,3,4,6-TETRA-O-BENZYL-1,5-DIDEOXY-IMINO-L-IDITOL molecular structure lightbox
CAS RN: 151963-95-0

N-BENZYL-2,3,4,6-TETRA-O-BENZYL-1,5-DIDEOXY-IMINO-L-IDITOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251110 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS151963-95-0
  • Purity/Analytical Methods: >99.0%
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151963-95-0 / (3R,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

Standard CAS: 151963-95-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
151963-95-0
Multi CAS
No
Molecular Formula
C41H43NO4
Molecular Weight
613.800000
Exact Mass
613.319209
SMILES
C1[C@H](C([C@@H](C(N1CC2=CC=CC=C2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C41H43NO4/c1-6-16-33(17-7-1)26-42-27-39(44-29-35-20-10-3-11-21-35)41(46-31-37-24-14-5-15-25-37)40(45-30-36-22-12-4-13-23-36)38(42)32-43-28-34-18-8-2-9-19-34/h1-25,38-41H,26-32H2/t38?,39-,40-,41?/m1/s1
InChIKey
UMMMXEDKZOXSCP-RFUGTTMISA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
30
Fraction Csp3
0.27
Rotatable bonds
15
H-bond acceptors
5
Molar refractivity
181.79
TPSA
40.16

LogP / Solubility

WLOGP
7.84
MLOGP
6.95
XLogP3
7.2
Consensus LogP
7.33
Log S (ESOL)
-8.08
Class (ESOL)
Insoluble
Log S (Ali)
-10.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.9

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5

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