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CAS 1056596-82-7 Mizolastine (dihydrochloride) molecular structure lightbox
CAS RN: 1056596-82-7

Mizolastine (dihydrochloride)

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Batchno.20250509 100mg / 200mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1056596-82-7
  • Purity/Analytical Methods: >99.0%
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1056596-82-7 / 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one;dihydrochloride

Mizolastine dihydrochloride | Mizolastine (dihydrochloride) | 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one;dihydrochloride

Standard CAS: 1056596-82-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1056596-82-7
Multi CAS
Yes
Molecular Formula
C24H27Cl2FN6O
Molecular Weight
505.400000
Exact Mass
504.160743
SMILES
CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F)C5=NC=CC(=O)N5.Cl.Cl
InChI
InChI=1S/C24H25FN6O.2ClH/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17;;/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32);2*1H
InChIKey
VSBSKWNPRUHSSV-UHFFFAOYSA-N
Synonyms
Mizolastine dihydrochloride Mizolastine (dihydrochloride) 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one;dihydrochloride orb1704368 SCHEMBL29256081

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
138.23
TPSA
70.05

LogP / Solubility

WLOGP
4.26
MLOGP
3.78
XLogP3
4.26
Consensus LogP
4.1
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.78

Drug-likeness / Medicinal Chemistry

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

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