![CAS 64005-88-5 Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 2,7-diethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/64005-88-5.gif)
CAS RN: 64005-88-5
Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 2,7-diethyl-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS64005-88-5
- Purity/Analytical Methods: >99.0%
64005-88-5 / 6,13-diethyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
Basic Information
CAS
64005-88-5
Multi CAS
No
Molecular Formula
C18H14N2O4
Molecular Weight
322.300000
Exact Mass
322.095357
InChI
InChI=1S/C18H14N2O4/c1-3-19-15(21)9-5-7-11-14-12(18(24)20(4-2)17(11)23)8-6-10(13(9)14)16(19)22/h5-8H,3-4H2,1-2H3
InChIKey
DNRRBVDAAYJLBG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
86.03
TPSA
74.76
LogP / Solubility
WLOGP
2.07
MLOGP
1.84
XLogP3
1.9
Consensus LogP
1.94
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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