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CAS 125-13-3 3,3-BIS(P-HYDROXYPHENYL)OXINDOLE molecular structure lightbox
CAS RN: 125-13-3

3,3-BIS(P-HYDROXYPHENYL)OXINDOLE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250726 25mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing Inquiry
  • Product code: starshine_CAS125-13-3
  • Purity/Analytical Methods: >99.0%
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125-13-3 / 3,3-bis(4-hydroxyphenyl)-1H-indol-2-one

Standard CAS: 125-13-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
125-13-3
Multi CAS
No
Molecular Formula
C20H15NO3
Molecular Weight
317.300000
Exact Mass
317.105193
SMILES
C1=CC=C2C(=C1)C(C(=O)N2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)
InChIKey
SJDACOMXKWHBOW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
91.17
TPSA
69.56

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
3.2
Consensus LogP
3.19
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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