CAS RN: 785835-79-2
JDTic (2HCl)
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.20260528 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS785835-79-2
- Purity/Analytical Methods: >99.0%
785835-79-2 / 7-hydroxy-N-[1-[(4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
Basic Information
CAS
785835-79-2
Multi CAS
Yes
Molecular Formula
C28H40CLN3O3
Molecular Weight
502.100000
Exact Mass
501.275820
InChI
InChI=1S/C28H39N3O3.2ClH/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22;;/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34);2*1H/t19-,25+,26+,28+;;/m0../s1
InChIKey
QJNHURYCTCUGHH-AVWZHOAASA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
4
Molar refractivity
142.13
TPSA
84.83
LogP / Solubility
WLOGP
3.97
MLOGP
3.53
XLogP3
3.97
Consensus LogP
3.82
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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