CAS RN: 1661839-45-7
CCT251545
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- Product code: starshine_CAS1661839-45-7
- Purity/Analytical Methods: >99.0%
1661839-45-7 / 8-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
Basic Information
CAS
1661839-45-7
Multi CAS
No
Molecular Formula
C23H24ClN5O
Molecular Weight
421.900000
Exact Mass
421.166938
SMILES
CN1C=C(C=N1)C2=CC=C(C=C2)C3=CN=CC(=C3N4CCC5(CCNC5=O)CC4)Cl
InChI
InChI=1S/C23H24ClN5O/c1-28-15-18(12-27-28)16-2-4-17(5-3-16)19-13-25-14-20(24)21(19)29-10-7-23(8-11-29)6-9-26-22(23)30/h2-5,12-15H,6-11H2,1H3,(H,26,30)
InChIKey
LBFYQISQYCGDDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
118.39
TPSA
63.05
LogP / Solubility
WLOGP
3.91
MLOGP
3.47
XLogP3
2.9
Consensus LogP
3.43
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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