CAS RN: 331244-89-4
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- Product code: starshine_CAS331244-89-4
- Purity/Analytical Methods: >99.0%
331244-89-4 / 4-[(2-ethoxyphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
Basic Information
CAS
331244-89-4
Multi CAS
Yes
Molecular Formula
C21H19N5O2S
Molecular Weight
405.500000
Exact Mass
405.125946
InChI
InChI=1S/C21H19N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-13,25H,3H2,1-2H3
InChIKey
WRLVHADVOGFZOZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
22
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
114.02
TPSA
84.63
LogP / Solubility
WLOGP
5.41
MLOGP
4.79
XLogP3
5.2
Consensus LogP
5.13
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.51
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 331258-36-7 3-Ethyl 5-Methyl 4-(2-Chlorophenyl)-2-[[2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)ethoxy]methyl]-6-methyl-3,5-pyridinedicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/331258-36-7.gif)
