CAS RN: 604-94-4
2,7-dinitrophenanthrene-9,10-dione
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: LIND886625
604-94-4 / 2,7-dinitrophenanthrene-9,10-dione
Basic Information
CAS
604-94-4
Multi CAS
Yes
Molecular Formula
C14H6N2O6
Molecular Weight
298.210000
Exact Mass
298.022586
InChI
InChI=1S/C14H6N2O6/c17-13-11-5-7(15(19)20)1-3-9(11)10-4-2-8(16(21)22)6-12(10)14(13)18/h1-6H
InChIKey
NLYJKDKBQGPHLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
73.85
TPSA
120.42
LogP / Solubility
WLOGP
2.55
MLOGP
2.25
XLogP3
2.2
Consensus LogP
2.33
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
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
No
Log Kp (skin permeation)
-2.73
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
Yes
Synthetic Accessibility
2.5
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