CAS RN: 27337-63-9
2,9-Dimethyl-1,10-phenanthroline-4,7-diol
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LIND908825
27337-63-9 / 2,9-dimethyl-1,10-dihydro-1,10-phenanthroline-4,7-dione
Basic Information
CAS
27337-63-9
Multi CAS
No
Molecular Formula
C14H12N2O2
Molecular Weight
240.260000
Exact Mass
240.089878
InChI
InChI=1S/C14H12N2O2/c1-7-5-11(17)9-3-4-10-12(18)6-8(2)16-14(10)13(9)15-7/h3-6H,1-2H3,(H,15,17)(H,16,18)
InChIKey
IPOUIVFZUKIUAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
14
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
72.17
TPSA
65.72
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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