CAS RN: 1222097-72-4
S 38093 Hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250111 | 1mg / 10mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINS899750
1222097-72-4 / 4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzamide;hydrochloride
Basic Information
CAS
1222097-72-4
Multi CAS
No
Molecular Formula
C17H25ClN2O2
Molecular Weight
324.800000
Exact Mass
324.160456
SMILES
C1CC2CN(CC2C1)CCCOC3=CC=C(C=C3)C(=O)N.Cl
InChI
InChI=1S/C17H24N2O2.ClH/c18-17(20)13-5-7-16(8-6-13)21-10-2-9-19-11-14-3-1-4-15(14)12-19;/h5-8,14-15H,1-4,9-12H2,(H2,18,20);1H
InChIKey
AFSVOZDCVFYWFG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
89.59
TPSA
55.56
LogP / Solubility
WLOGP
2.71
MLOGP
2.4
XLogP3
2.71
Consensus LogP
2.61
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
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)
-2.78
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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