CAS RN: 49546-41-0
2,7-Diaminophenanthrene-9,10-dione
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: LIND886592
49546-41-0 / 2,7-diaminophenanthrene-9,10-dione
Basic Information
CAS
49546-41-0
Multi CAS
No
Molecular Formula
C14H10N2O2
Molecular Weight
238.240000
Exact Mass
238.074228
InChI
InChI=1S/C14H10N2O2/c15-7-1-3-9-10-4-2-8(16)6-12(10)14(18)13(17)11(9)5-7/h1-6H,15-16H2
InChIKey
FIPYLFQPDJPOKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.36
TPSA
86.18
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
1.2
Consensus LogP
1.59
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
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
No
Synthetic Accessibility
1.5
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