CAS RN: 108612-45-9
Mizolastine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTM2756
- Purity/Analytical Methods: >98.0%(HPLC)
108612-45-9 / 2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one
Mizolastine | Mizollen | Mizolastina
Basic Information
CAS
108612-45-9
Multi CAS
Yes
Molecular Formula
C24H25FN6O
Molecular Weight
432.500000
Exact Mass
432.207388
SMILES
CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F)C5=NC=CC(=O)N5
InChI
InChI=1S/C24H25FN6O/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)
InChIKey
PVLJETXTTWAYEW-UHFFFAOYSA-N
Synonyms
Mizolastine
Mizollen
Mizolastina
Mistalin
Mizolastinum
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
123.73
TPSA
70.05
LogP / Solubility
WLOGP
3.41
MLOGP
3.03
XLogP3
3.2
Consensus LogP
3.21
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
