CAS RN: 475-71-8
FLAVANTHRONE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS475-71-8
- Purity/Analytical Methods: >99.0%
475-71-8 / 16,30-diazaoctacyclo[15.11.1.14,28.02,15.03,12.05,10.018,23.025,29]triaconta-1(28),2(15),3(12),4(30),5,7,9,13,16,18,20,22,25(29),26-tetradecaene-11,24-dione
Basic Information
CAS
475-71-8
Multi CAS
No
Molecular Formula
C28H12N2O2
Molecular Weight
408.400000
Exact Mass
408.089878
InChI
InChI=1S/C28H12N2O2/c31-27-15-7-3-1-5-13(15)25-21-17(27)9-12-20-23(21)24-19(29-25)11-10-18-22(24)26(30-20)14-6-2-4-8-16(14)28(18)32/h1-12H
InChIKey
KJPJZBYFYBYKPK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
30
H-bond acceptors
4
Molar refractivity
130.67
TPSA
59.92
LogP / Solubility
WLOGP
5.58
MLOGP
4.94
XLogP3
5.4
Consensus LogP
5.31
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.95
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)
-1.25
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
5
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