CAS RN: 2143107-56-4
Olaparib D5
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS2143107-56-4
- Purity/Analytical Methods: >99.0%
2143107-56-4 / 4-[[4-fluoro-3-[4-(1,2,2,3,3-pentadeuteriocyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
Basic Information
CAS
2143107-56-4
Multi CAS
No
Molecular Formula
C24H23FN4O3
Molecular Weight
439.500000
Exact Mass
439.206803
SMILES
[2H]C1(C(C1([2H])C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F)([2H])[2H])[2H]
InChI
InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)/i6D2,7D2,16D
InChIKey
FDLYAMZZIXQODN-UPHFDSBSSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
116.78
TPSA
86.37
LogP / Solubility
WLOGP
2.35
MLOGP
2.09
XLogP3
1.9
Consensus LogP
2.11
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
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
No
Log Kp (skin permeation)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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