CAS RN: 2059904-66-2
BPR1M97
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251104 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2059904-66-2
- Purity/Analytical Methods: >99.0%
2059904-66-2 / 3,4-dichloro-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
Basic Information
CAS
2059904-66-2
Multi CAS
No
Molecular Formula
C18H18Cl2N2O
Molecular Weight
349.300000
Exact Mass
348.079619
SMILES
CN1CCC2=CC=CC=C2C1CNC(=O)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H18Cl2N2O/c1-22-9-8-12-4-2-3-5-14(12)17(22)11-21-18(23)13-6-7-15(19)16(20)10-13/h2-7,10,17H,8-9,11H2,1H3,(H,21,23)
InChIKey
LIYLICKKTYEDQP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
94.31
TPSA
32.34
LogP / Solubility
WLOGP
3.95
MLOGP
3.5
XLogP3
4.1
Consensus LogP
3.85
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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