CAS RN: 133058-72-7
KFM 19
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS133058-72-7
- Purity/Analytical Methods: >99.0%
133058-72-7 / 8-(3-oxocyclopentyl)-1,3-dipropyl-7H-purine-2,6-dione
Basic Information
CAS
133058-72-7
Multi CAS
No
Molecular Formula
C16H22N4O3
Molecular Weight
318.370000
Exact Mass
318.169191
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCC(=O)C3
InChI
InChI=1S/C16H22N4O3/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10/h10H,3-9H2,1-2H3,(H,17,18)
InChIKey
RUHGOZFOVBMWOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
86.79
TPSA
89.75
LogP / Solubility
WLOGP
1.54
MLOGP
1.37
XLogP3
2.2
Consensus LogP
1.7
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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