![CAS 827001-82-1 N-[(6-Hydroxy-1-naphthyl)carbamothioyl]-2-furamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/827001-82-1.gif)
CAS RN: 827001-82-1
N-[(6-Hydroxy-1-naphthyl)carbamothioyl]-2-furamide
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS827001-82-1
- Purity/Analytical Methods: >99.0%
827001-82-1 / N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
Basic Information
CAS
827001-82-1
Multi CAS
No
Molecular Formula
C16H12N2O3S
Molecular Weight
312.300000
Exact Mass
312.056863
InChI
InChI=1S/C16H12N2O3S/c19-11-6-7-12-10(9-11)3-1-4-13(12)17-16(22)18-15(20)14-5-2-8-21-14/h1-9,19H,(H2,17,18,20,22)
InChIKey
WMUSJLJASFXGHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
88.01
TPSA
74.5
LogP / Solubility
WLOGP
3.27
MLOGP
2.89
XLogP3
3.8
Consensus LogP
3.32
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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