CAS RN: 24305-27-9

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  • Product code: starshine_CAS24305-27-9
  • Purity/Analytical Methods: >99.0%
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24305-27-9 / N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Standard CAS: 24305-27-9 Multi CAS: No

Basic Information

CAS
24305-27-9
Multi CAS
No
Molecular Formula
C16H22N6O4
Molecular Weight
362.380000
Exact Mass
362.170253
SMILES
C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
InChI
InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
InChIKey
XNSAINXGIQZQOO-SRVKXCTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
4
Molar refractivity
89.32
TPSA
150.28

LogP / Solubility

WLOGP
-1.81
MLOGP
-1.57
XLogP3
-2.5
Consensus LogP
-1.96
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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