CAS RN: 2093386-51-5
Thalidomide-NH-C6-NH2 TFA
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- Product code: starshine_CAS2093386-51-5
- Purity/Analytical Methods: >99.0%
2093386-51-5 / 4-(6-aminohexylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
Basic Information
CAS
2093386-51-5
Multi CAS
No
Molecular Formula
C21H25F3N4O6
Molecular Weight
486.400000
Exact Mass
486.172619
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCCCCCN.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C19H24N4O4.C2HF3O2/c20-10-3-1-2-4-11-21-13-7-5-6-12-16(13)19(27)23(18(12)26)14-8-9-15(24)22-17(14)25;3-2(4,5)1(6)7/h5-7,14,21H,1-4,8-11,20H2,(H,22,24,25);(H,6,7)
InChIKey
VUTCFPKPHCMKEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
4
Molar refractivity
112.82
TPSA
158.9
LogP / Solubility
WLOGP
1.65
MLOGP
1.49
XLogP3
1.65
Consensus LogP
1.6
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 2093387-55-2 4-[(7-Aminoheptyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione HCl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2093387-55-2.png)
