CAS RN: 488793-85-7
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- Product code: starshine_CAS488793-85-7
- Purity/Analytical Methods: >99.0%
488793-85-7 / 4-[[4-(4-hydroxyphenyl)phthalazin-1-yl]amino]-N-phenylbenzamide
Basic Information
CAS
488793-85-7
Multi CAS
No
Molecular Formula
C27H20N4O2
Molecular Weight
432.500000
Exact Mass
432.158626
InChI
InChI=1S/C27H20N4O2/c32-22-16-12-18(13-17-22)25-23-8-4-5-9-24(23)26(31-30-25)28-21-14-10-19(11-15-21)27(33)29-20-6-2-1-3-7-20/h1-17,32H,(H,28,31)(H,29,33)
InChIKey
UPKNGUQNXSMHBE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
28
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
130.76
TPSA
87.14
LogP / Solubility
WLOGP
6
MLOGP
5.31
XLogP3
5.1
Consensus LogP
5.47
Log S (ESOL)
-6.6
Class (ESOL)
Insoluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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