![CAS 935279-95-1 3A,4,5,9B-TETRAHYDRO-3H-CYCLOPENTA[C]QUINOLINE-4,8-DICARBOXYLIC ACID 4-ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0290252.gif)
CAS RN: 935279-95-1
3A,4,5,9B-TETRAHYDRO-3H-CYCLOPENTA[C]QUINOLINE-4,8-DICARBOXYLIC ACID 4-ETHYL ESTER
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS935279-95-1
- Purity/Analytical Methods: >99.0%
935279-95-1 / 4-ethoxycarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
Basic Information
CAS
935279-95-1
Multi CAS
No
Molecular Formula
C16H17NO4
Molecular Weight
287.310000
Exact Mass
287.115758
InChI
InChI=1S/C16H17NO4/c1-2-21-16(20)14-11-5-3-4-10(11)12-8-9(15(18)19)6-7-13(12)17-14/h3-4,6-8,10-11,14,17H,2,5H2,1H3,(H,18,19)
InChIKey
LQFSYWYGZHWLIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.43
TPSA
75.63
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.7
Consensus LogP
2.41
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
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
Yes
Synthetic Accessibility
4
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