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CAS 836640-15-4 N-(3-chlorophenyl)-3-(1-oxo-4-phenylphthalazin-2(1H)-yl)propanamide molecular structure lightbox
CAS RN: 836640-15-4

N-(3-chlorophenyl)-3-(1-oxo-4-phenylphthalazin-2(1H)-yl)propanamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251226 5mg / 10mg / 25mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS836640-15-4
  • Purity/Analytical Methods: >99.0%
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836640-15-4 / N-(3-chlorophenyl)-3-(1-oxo-4-phenylphthalazin-2-yl)propanamide

Standard CAS: 836640-15-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
836640-15-4
Multi CAS
No
Molecular Formula
C23H18CLN3O2
Molecular Weight
403.900000
Exact Mass
403.108755
InChI
InChI=1S/C23H18ClN3O2/c24-17-9-6-10-18(15-17)25-21(28)13-14-27-23(29)20-12-5-4-11-19(20)22(26-27)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,25,28)
InChIKey
BOYHFRMRSLOWLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
22
Fraction Csp3
0.09
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
116.14
TPSA
63.99

LogP / Solubility

WLOGP
4.75
MLOGP
4.2
XLogP3
4.3
Consensus LogP
4.42
Log S (ESOL)
-5.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
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)
-1.81

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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