CAS RN: 763114-04-1
tert-butyl 4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)benzoyl)piperazine-1-carboxylate
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS763114-04-1
- Purity/Analytical Methods: >99.0%
763114-04-1 / tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate
Basic Information
CAS
763114-04-1
Multi CAS
Yes
Molecular Formula
C25FH27N4O4
Molecular Weight
466.500000
Exact Mass
466.201634
InChI
InChI=1S/C25H27FN4O4/c1-25(2,3)34-24(33)30-12-10-29(11-13-30)23(32)19-14-16(8-9-20(19)26)15-21-17-6-4-5-7-18(17)22(31)28-27-21/h4-9,14H,10-13,15H2,1-3H3,(H,28,31)
InChIKey
LDWYSPDHYSLKIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
125.28
TPSA
95.6
LogP / Solubility
WLOGP
3.35
MLOGP
2.98
XLogP3
2.8
Consensus LogP
3.04
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
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)
-3.19
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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