CAS RN: 191931-56-3
NTNCB hydrochloride
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260220 | 10mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS191931-56-3
- Purity/Analytical Methods: >99.0%
191931-56-3 / 2-nitro-N-[[4-[(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)methyl]cyclohexyl]methyl]benzenesulfonamide;hydrochloride
Basic Information
CAS
191931-56-3
Multi CAS
No
Molecular Formula
C25H34ClN3O4S
Molecular Weight
508.100000
Exact Mass
507.195855
SMILES
C1CC(CCC1CNCC2CCC3=CC=CC=C3C2)CNS(=O)(=O)C4=CC=CC=C4[N+](=O)[O-].Cl
InChI
InChI=1S/C25H33N3O4S.ClH/c29-28(30)24-7-3-4-8-25(24)33(31,32)27-18-20-11-9-19(10-12-20)16-26-17-21-13-14-22-5-1-2-6-23(22)15-21;/h1-8,19-21,26-27H,9-18H2;1H
InChIKey
BKCQHNDMUNWNQC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
135.81
TPSA
101.34
LogP / Solubility
WLOGP
4.5
MLOGP
3.99
XLogP3
4.5
Consensus LogP
4.33
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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