CAS RN: 96761-79-4
5,5′-Bi-1,10-phenanthroline
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINB888178
96761-79-4 / 5-(1,10-phenanthrolin-5-yl)-1,10-phenanthroline
Basic Information
CAS
96761-79-4
Multi CAS
No
Molecular Formula
C24H14N4
Molecular Weight
358.400000
Exact Mass
358.121846
InChI
InChI=1S/C24H14N4/c1-5-15-13-19(17-7-3-11-27-23(17)21(15)25-9-1)20-14-16-6-2-10-26-22(16)24-18(20)8-4-12-28-24/h1-14H
InChIKey
MBMOTAGBXPKECR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
28
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
113.08
TPSA
51.56
LogP / Solubility
WLOGP
5.55
MLOGP
4.9
XLogP3
4.6
Consensus LogP
5.02
Log S (ESOL)
-6.23
Class (ESOL)
Insoluble
Log S (Ali)
-6.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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