CAS RN: 65115-91-5
5,6-Epoxy-1,10-phenanthroline
Product Availability
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5 package records4 with current stock1 grade group
- Product code: LINE921617
65115-91-5 / 1a,9b-dihydrooxireno[2,3-f][1,10]phenanthroline
Basic Information
CAS
65115-91-5
Multi CAS
Yes
Molecular Formula
C12H8N2O
Molecular Weight
196.200000
Exact Mass
196.063663
InChI
InChI=1S/C12H8N2O/c1-3-7-9(13-5-1)10-8(4-2-6-14-10)12-11(7)15-12/h1-6,11-12H
InChIKey
GGQHROHZSIPVQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.17
H-bond acceptors
3
Molar refractivity
54.04
TPSA
38.31
LogP / Solubility
WLOGP
2.27
MLOGP
2
XLogP3
0.5
Consensus LogP
1.59
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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