CAS RN: 220904-99-4
-5-chloro-3-(3,5-dibromo-4-hydroxybenzylidene)indolin-2-one
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS220904-99-4
- Purity/Analytical Methods: >99.0%
220904-99-4 / (3Z)-5-chloro-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1H-indol-2-one
Basic Information
CAS
220904-99-4
Multi CAS
No
Molecular Formula
C15H8Br2ClNO2
Molecular Weight
429.490000
Exact Mass
428.858980
SMILES
C1=CC2=C(C=C1Cl)/C(=C/C3=CC(=C(C(=C3)Br)O)Br)/C(=O)N2
InChI
InChI=1S/C15H8Br2ClNO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3-
InChIKey
MPIHOJMBMIMKAJ-KMKOMSMNSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
91.46
TPSA
49.33
LogP / Solubility
WLOGP
5.06
MLOGP
4.48
XLogP3
4.6
Consensus LogP
4.71
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.77
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
Yes
Log Kp (skin permeation)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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