CAS RN: 72755-22-7
odorinol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250625 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS72755-22-7
- Purity/Analytical Methods: >99.0%
72755-22-7 / (2S)-2-hydroxy-2-methyl-N-[(2R)-1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide
Basic Information
CAS
72755-22-7
Multi CAS
Yes
Molecular Formula
C18H24N2O3
Molecular Weight
316.400000
Exact Mass
316.178693
InChI
InChI=1S/C18H24N2O3/c1-3-18(2,23)17(22)19-15-10-7-13-20(15)16(21)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15,23H,3,7,10,13H2,1-2H3,(H,19,22)/t15-,18+/m1/s1
InChIKey
ZSSIVXBCHJDPDR-QAPCUYQASA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.27
TPSA
69.64
LogP / Solubility
WLOGP
1.93
MLOGP
1.71
XLogP3
2.8
Consensus LogP
2.15
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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