CAS RN: 1610731-08-2
Carbonic acid, 4-nitrophenyl 3-(2-pyridinyldithio)propyl ester
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1610731-08-2
- Purity/Analytical Methods: >99.0%
1610731-08-2 / (4-nitrophenyl) 3-(pyridin-2-yldisulfanyl)propyl carbonate
Basic Information
CAS
1610731-08-2
Multi CAS
No
Molecular Formula
C15H14N2O5S2
Molecular Weight
366.400000
Exact Mass
366.034414
SMILES
C1=CC=NC(=C1)SSCCCOC(=O)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H14N2O5S2/c18-15(22-13-7-5-12(6-8-13)17(19)20)21-10-3-11-23-24-14-4-1-2-9-16-14/h1-2,4-9H,3,10-11H2
InChIKey
IGLBKRUMVDUHRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
92.24
TPSA
91.56
LogP / Solubility
WLOGP
4.34
MLOGP
3.84
XLogP3
3.8
Consensus LogP
3.99
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.6
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.88
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
2.5
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