CAS RN: 193269-82-8
PNZ-ONB
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS193269-82-8
- Purity/Analytical Methods: >99.0%
193269-82-8 / (3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl) (4-nitrophenyl)methyl carbonate
Basic Information
CAS
193269-82-8
Multi CAS
No
Molecular Formula
C17H14N2O7
Molecular Weight
358.300000
Exact Mass
358.080101
SMILES
C1C2C=CC1C3C2C(=O)N(C3=O)OC(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H14N2O7/c20-15-13-10-3-4-11(7-10)14(13)16(21)18(15)26-17(22)25-8-9-1-5-12(6-2-9)19(23)24/h1-6,10-11,13-14H,7-8H2
InChIKey
JQPBWZAECBQIKQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
83.94
TPSA
116.05
LogP / Solubility
WLOGP
1.97
MLOGP
1.75
XLogP3
2.1
Consensus LogP
1.94
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51
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
7
Safety & Transport
Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H371 (100%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]
Precautionary Statement Codes
P260, P264, P270, P308+P316, P405, and P501
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