CAS RN: 153-43-5
Clorindanic
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS153-43-5
- Purity/Analytical Methods: >99.0%
153-43-5 / 7-chloro-4-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid
Basic Information
CAS
153-43-5
Multi CAS
No
Molecular Formula
C10H9ClO3
Molecular Weight
212.630000
Exact Mass
212.024022
SMILES
C1CC2=C(C=C(C(=C2C1)O)C(=O)O)Cl
InChI
InChI=1S/C10H9ClO3/c11-8-4-7(10(13)14)9(12)6-3-1-2-5(6)8/h4,12H,1-3H2,(H,13,14)
InChIKey
UIEGCHMMGBNMIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.1
TPSA
57.53
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
XLogP3
3.1
Consensus LogP
2.43
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43
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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