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CAS 124730-56-9 4H-PYRROLO[3,2,1-IJ]QUINOLINE-1-CARBOXYLIC ACID,5,6-DIHYDRO- molecular structure lightbox
CAS RN: 124730-56-9

4H-PYRROLO[3,2,1-IJ]QUINOLINE-1-CARBOXYLIC ACID,5,6-DIHYDRO-

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Batchno.20260517 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS124730-56-9
  • Purity/Analytical Methods: >99.0%
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124730-56-9 / 1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid

Standard CAS: 124730-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124730-56-9
Multi CAS
No
Molecular Formula
C12H11NO2
Molecular Weight
201.220000
Exact Mass
201.078979
SMILES
C1CC2=C3C(=CC=C2)C(=CN3C1)C(=O)O
InChI
InChI=1S/C12H11NO2/c14-12(15)10-7-13-6-2-4-8-3-1-5-9(10)11(8)13/h1,3,5,7H,2,4,6H2,(H,14,15)
InChIKey
MRXVBECVIDBEOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.22
TPSA
42.23

LogP / Solubility

WLOGP
2.29
MLOGP
2.01
XLogP3
1.9
Consensus LogP
2.07
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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