CAS RN: 58581-89-8
Azelastine
Product Availability
Choose a grade to view its available package options.
9 package records9 with current stock4 grade groups
- Product code: starshine_CAS58581-89-8
- Purity/Analytical Methods: >99.0%
58581-89-8 / 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1-one
Basic Information
CAS
58581-89-8
Multi CAS
Yes
Molecular Formula
C22H24CLN3O
Molecular Weight
381.900000
Exact Mass
381.160790
InChI
InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
InChIKey
MBUVEWMHONZEQD-UHFFFAOYSA-N
Physical Properties
Melting Point
225 °C (hydrochloride salt)
Physical Description
Solid
Appearance
Oil
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
110.65
TPSA
38.13
LogP / Solubility
WLOGP
4.3
MLOGP
3.8
XLogP3
4.4
Consensus LogP
4.17
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
