CAS RN: 83538-74-3
Carbamothioic acid, (4-((4-nitrophenyl)amino)phenyl)-, O-phenyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260226 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS83538-74-3
- Purity/Analytical Methods: >99.0%
83538-74-3 / [4-(4-nitroanilino)-2-phenylphenyl]carbamothioic S-acid
Basic Information
CAS
83538-74-3
Multi CAS
Yes
Molecular Formula
C19H15N3O3S
Molecular Weight
365.400000
Exact Mass
365.083413
InChI
InChI=1S/C19H15N3O3S/c23-19(26)21-18-11-8-15(12-17(18)13-4-2-1-3-5-13)20-14-6-9-16(10-7-14)22(24)25/h1-12,20H,(H2,21,23,26)
InChIKey
IEACVJXGZMTIIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
106.26
TPSA
84.27
LogP / Solubility
WLOGP
5.47
MLOGP
4.83
XLogP3
4.7
Consensus LogP
5
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
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)
-1.07
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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