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CAS 153205-46-0 ASIMADOLINE molecular structure lightbox
CAS RN: 153205-46-0

ASIMADOLINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251026 1mg / 5mg / 25mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS153205-46-0
  • Purity/Analytical Methods: >99.0%
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153205-46-0 / N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide

Standard CAS: 153205-46-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153205-46-0
Multi CAS
No
Molecular Formula
C27H30N2O2
Molecular Weight
414.500000
Exact Mass
414.230728
SMILES
CN([C@H](CN1CC[C@@H](C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1
InChIKey
JHLHNYVMZCADTC-LOSJGSFVSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.3
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
123.74
TPSA
43.78

LogP / Solubility

WLOGP
4.08
MLOGP
3.62
XLogP3
4.1
Consensus LogP
3.93
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.58
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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