CAS RN: 72755-20-5
ODORINE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251229 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS72755-20-5
- Purity/Analytical Methods: >99.0%
72755-20-5 / (2R)-2-methyl-N-[1-(3-phenylprop-2-enoyl)pyrrolidin-2-yl]butanamide
Basic Information
CAS
72755-20-5
Multi CAS
Yes
Molecular Formula
C18H24N2O2
Molecular Weight
300.400000
Exact Mass
300.183778
InChI
InChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22)/t14-,16?/m1/s1
InChIKey
KZAOEMMZRGEBST-IURRXHLWSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
87.81
TPSA
49.41
LogP / Solubility
WLOGP
2.81
MLOGP
2.49
XLogP3
3.7
Consensus LogP
3
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
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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