![CAS 956189-58-5 4-[(3AR,4S,9BS)-6-ETHOXY-3A,4,5,9B-TETRAHYDRO-3H-CYCLOPENTA[C]QUINOLIN-4-YL]BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3264449.gif)
CAS RN: 956189-58-5
4-[(3AR,4S,9BS)-6-ETHOXY-3A,4,5,9B-TETRAHYDRO-3H-CYCLOPENTA[C]QUINOLIN-4-YL]BENZOIC ACID
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250524 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS956189-58-5
- Purity/Analytical Methods: >99.0%
956189-58-5 / 4-(6-ethoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
Basic Information
CAS
956189-58-5
Multi CAS
Yes
Molecular Formula
C21H21NO3
Molecular Weight
335.400000
Exact Mass
335.152144
InChI
InChI=1S/C21H21NO3/c1-2-25-18-8-4-7-17-15-5-3-6-16(15)19(22-20(17)18)13-9-11-14(12-10-13)21(23)24/h3-5,7-12,15-16,19,22H,2,6H2,1H3,(H,23,24)/t15-,16+,19+/m0/s1
InChIKey
QWJMABCFVYELBB-FRQCXROJSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
97.36
TPSA
58.56
LogP / Solubility
WLOGP
4.61
MLOGP
4.07
XLogP3
4.2
Consensus LogP
4.29
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
Class (SILICOS-IT)
Insoluble
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)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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