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CAS 123122-55-4 CANDOXATRIL molecular structure lightbox
CAS RN: 123122-55-4

CANDOXATRIL

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Batchno.20250316 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS123122-55-4
  • Purity/Analytical Methods: >99.0%
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123122-55-4 / 4-[[1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid

Standard CAS: 123122-55-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123122-55-4
Multi CAS
No
Molecular Formula
C29H41NO7
Molecular Weight
515.600000
Exact Mass
515.288303
SMILES
COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3
InChI
InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21?,23-,24?/m0/s1
InChIKey
ZTWZVMIYIIVABD-RZMWZJFBSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
2
Molar refractivity
137.33
TPSA
111.16

LogP / Solubility

WLOGP
4.07
MLOGP
3.62
XLogP3
4
Consensus LogP
3.9
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.83
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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