CAS RN: 340316-62-3
SMIFH2
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS340316-62-3
- Purity/Analytical Methods: >99.0%
340316-62-3 / 1-(3-bromophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
Basic Information
CAS
340316-62-3
Multi CAS
Yes
Molecular Formula
BC15H9O3Rn2S
Molecular Weight
377.200000
Exact Mass
375.951730
InChI
InChI=1S/C15H9BrN2O3S/c16-9-3-1-4-10(7-9)18-14(20)12(13(19)17-15(18)22)8-11-5-2-6-21-11/h1-8H,(H,17,19,22)/b12-8+
InChIKey
MVFJHEQDISFYIS-XYOKQWHBSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
89.05
TPSA
62.55
LogP / Solubility
WLOGP
2.87
MLOGP
2.55
XLogP3
3.1
Consensus LogP
2.84
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
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
Yes
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 340700-94-9 “(11bR)- 2,6-dimethyl-N,N-bis[(1R)-1-phenylethyl]-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/340700-94-9.gif)
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