CAS RN: 1391980-92-9
5-(7-Chloro-1H-indol-3-ylMethyl)-iMidazolidine-2,4-dione
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS1391980-92-9
- Purity/Analytical Methods: >99.0%
1391980-92-9 / 5-[(7-chloro-1H-indol-3-yl)methyl]imidazolidine-2,4-dione
Basic Information
CAS
1391980-92-9
Multi CAS
No
Molecular Formula
C12H10ClN3O2
Molecular Weight
263.680000
Exact Mass
263.046154
SMILES
C1=CC2=C(C(=C1)Cl)NC=C2CC3C(=O)NC(=O)N3
InChI
InChI=1S/C12H10ClN3O2/c13-8-3-1-2-7-6(5-14-10(7)8)4-9-11(17)16-12(18)15-9/h1-3,5,9,14H,4H2,(H2,15,16,17,18)
InChIKey
HAPHEBPGIQHYHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
67.48
TPSA
73.99
LogP / Solubility
WLOGP
1.57
MLOGP
1.39
XLogP3
1.7
Consensus LogP
1.55
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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