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CAS 110406-33-2 1(2H)-Phthalazinone,4-[(4-fluorophenyl)methyl]-2-[hexahydro-1-(2-phenylethyl)-1H-azepin-4-yl]-,hydrochloride (1:1) molecular structure lightbox
CAS RN: 110406-33-2

1(2H)-Phthalazinone,4-[(4-fluorophenyl)methyl]-2-[hexahydro-1-(2-phenylethyl)-1H-azepin-4-yl]-,hydrochloride (1:1)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260615 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS110406-33-2
  • Purity/Analytical Methods: >99.0%
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110406-33-2 / 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylethyl)azepan-4-yl]phthalazin-1-one;hydrochloride

7DAMTNUI2A | Flezelastine hydrochloride | D-18024

Standard CAS: 110406-33-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110406-33-2
Multi CAS
Yes
Molecular Formula
C29H31ClFN3O
Molecular Weight
492.000000
Exact Mass
491.213969
SMILES
C1CC(CCN(C1)CCC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F.Cl
InChI
InChI=1S/C29H30FN3O.ClH/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22;/h1-5,7-8,10-15,25H,6,9,16-21H2;1H
InChIKey
KBNISKYDAJMVNI-UHFFFAOYSA-N
Synonyms
7DAMTNUI2A Flezelastine hydrochloride D-18024 4-((4-fluorophenyl)methyl)-2-(hexahydro-1-(phenylethyl)-1H-azepin-4-yl)-1-2H-phthalazinone hydrochloride RefChem:200970

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
22
Fraction Csp3
0.31
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
141.93
TPSA
38.13

LogP / Solubility

WLOGP
5.82
MLOGP
5.15
XLogP3
5.82
Consensus LogP
5.6
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-7.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.59

Drug-likeness / Medicinal Chemistry

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

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