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CAS 125602-71-3 BEPOTASTINE molecular structure lightbox
CAS RN: 125602-71-3

BEPOTASTINE

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Batchno.20250429 50mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS125602-71-3
  • Purity/Analytical Methods: >99.0%
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125602-71-3 / 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid

Standard CAS: 125602-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125602-71-3
Multi CAS
No
Molecular Formula
C21H25ClN2O3
Molecular Weight
388.900000
Exact Mass
388.155370
SMILES
C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O
InChI
InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1
InChIKey
YWGDOWXRIALTES-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
104.95
TPSA
62.66

LogP / Solubility

WLOGP
4.17
MLOGP
3.69
XLogP3
1
Consensus LogP
2.95
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.61
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)
-2.13

Drug-likeness / Medicinal Chemistry

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

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