CAS RN: 2379572-34-4
CC-99282
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS2379572-34-4
- Purity/Analytical Methods: >99.0%
2379572-34-4 / 2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[[2-fluoro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
Basic Information
CAS
2379572-34-4
Multi CAS
No
Molecular Formula
C28H30FN5O5
Molecular Weight
535.600000
Exact Mass
535.223097
SMILES
C1CC(=O)NC(=O)[C@H]1N2C(=O)C3=C(C2=O)C(=CC=C3)NCC4=C(C=C(C=C4)CN5CC(C5)N6CCOCC6)F
InChI
InChI=1S/C28H30FN5O5/c29-21-12-17(14-32-15-19(16-32)33-8-10-39-11-9-33)4-5-18(21)13-30-22-3-1-2-20-25(22)28(38)34(27(20)37)23-6-7-24(35)31-26(23)36/h1-5,12,19,23,30H,6-11,13-16H2,(H,31,35,36)/t23-/m0/s1
InChIKey
NZYDBVQXOGPDDU-QHCPKHFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
138.3
TPSA
111.29
LogP / Solubility
WLOGP
1.36
MLOGP
1.23
XLogP3
1.6
Consensus LogP
1.4
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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