CAS RN: 1862239-04-0
1862239-04-0
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6 package records6 with current stock2 grade groups
- Product code: starshine_CAS1862239-04-0
- Purity/Analytical Methods: >99.0%
1862239-04-0 / 4-[4-(4-carboxyphenyl)-2,1,3-benzoselenadiazol-7-yl]benzoic acid
Basic Information
CAS
1862239-04-0
Multi CAS
No
Molecular Formula
C20H12N2O4Se
Molecular Weight
423.300000
Exact Mass
423.996230
SMILES
C1=CC(=CC=C1C2=CC=C(C3=N[Se]N=C23)C4=CC=C(C=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C20H12N2O4Se/c23-19(24)13-5-1-11(2-6-13)15-9-10-16(18-17(15)21-27-22-18)12-3-7-14(8-4-12)20(25)26/h1-10H,(H,23,24)(H,25,26)
InChIKey
PYSCBHFDFRYDNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
21
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
101.27
TPSA
100.38
LogP / Solubility
WLOGP
3.42
MLOGP
3.03
XLogP3
3.42
Consensus LogP
3.29
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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