CAS RN: 1172133-28-6
HO-3867
Product Availability
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6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251116 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS1172133-28-6
- Purity/Analytical Methods: >99.0%
1172133-28-6 / (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]piperidin-4-one
HO-3867 | (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]piperidin-4-one | C28H30F2N2O2
Basic Information
CAS
1172133-28-6
Multi CAS
Yes
Molecular Formula
C28H30F2N2O2
Molecular Weight
464.500000
Exact Mass
464.227535
SMILES
CC1(N(C(C(=C1)CN2C/C(=C\C3=CC=C(C=C3)F)/C(=O)/C(=C/C4=CC=C(C=C4)F)/C2)(C)C)O)C
InChI
InChI=1S/C28H30F2N2O2/c1-27(2)15-23(28(3,4)32(27)34)18-31-16-21(13-19-5-9-24(29)10-6-19)26(33)22(17-31)14-20-7-11-25(30)12-8-20/h5-15,34H,16-18H2,1-4H3/b21-13+,22-14+
InChIKey
PWZQFTQMMAIRRM-JFMUQQRKSA-N
Synonyms
HO-3867
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]piperidin-4-one
C28H30F2N2O2
DAP-F(p)-NOH
orb1300681
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
130.07
TPSA
43.78
LogP / Solubility
WLOGP
5.5
MLOGP
4.88
XLogP3
4.1
Consensus LogP
4.83
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.73
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)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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