![CAS 1679333-73-3 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-, (1R,3S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1679333-73-3.gif)
CAS RN: 1679333-73-3
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-, (1R,3S)-
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.20260429 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1679333-73-3
- Purity/Analytical Methods: >99.0%
1679333-73-3 / (1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Basic Information
CAS
1679333-73-3
Multi CAS
No
Molecular Formula
C18H14Cl2N2O2
Molecular Weight
361.200000
Exact Mass
360.043233
SMILES
C1[C@H](N[C@@H](C2=C1C3=CC=CC=C3N2)C4=C(C=C(C=C4)Cl)Cl)C(=O)O
InChI
InChI=1S/C18H14Cl2N2O2/c19-9-5-6-11(13(20)7-9)16-17-12(8-15(22-16)18(23)24)10-3-1-2-4-14(10)21-17/h1-7,15-16,21-22H,8H2,(H,23,24)/t15-,16+/m0/s1
InChIKey
ZJDRIKAAFJMYGX-JKSUJKDBSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
94.87
TPSA
65.12
LogP / Solubility
WLOGP
4.16
MLOGP
3.68
XLogP3
1.8
Consensus LogP
3.21
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
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
Yes
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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