CAS RN: 2089293-61-6
NAcM-OPT
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260502 | 10mg / 50mg / 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2089293-61-6
- Purity/Analytical Methods: >99.0%
2089293-61-6 / 1-benzyl-1-(1-butylpiperidin-4-yl)-3-(3,4-dichlorophenyl)urea
Basic Information
CAS
2089293-61-6
Multi CAS
No
Molecular Formula
C23H29Cl2N3O
Molecular Weight
434.400000
Exact Mass
433.168768
SMILES
CCCCN1CCC(CC1)N(CC2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H29Cl2N3O/c1-2-3-13-27-14-11-20(12-15-27)28(17-18-7-5-4-6-8-18)23(29)26-19-9-10-21(24)22(25)16-19/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,26,29)
InChIKey
VPHJABWIKCBGMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
121.84
TPSA
35.58
LogP / Solubility
WLOGP
6.29
MLOGP
5.57
XLogP3
5.7
Consensus LogP
5.85
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.55
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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