CAS RN: 29284-76-2
2,3-DICHLORO-6-NITRO-1,4-NAPHTHOQUINONE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS29284-76-2
- Purity/Analytical Methods: >99.0%
29284-76-2 / 2,3-dichloro-6-nitronaphthalene-1,4-dione
Basic Information
CAS
29284-76-2
Multi CAS
No
Molecular Formula
C10H3CL2NO4
Molecular Weight
272.040000
Exact Mass
270.943913
InChI
InChI=1S/C10H3Cl2NO4/c11-7-8(12)10(15)6-3-4(13(16)17)1-2-5(6)9(7)14/h1-3H
InChIKey
NQKHIWJEMSIMRV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
60.49
TPSA
77.28
LogP / Solubility
WLOGP
2.66
MLOGP
2.35
XLogP3
3
Consensus LogP
2.67
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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