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CAS 80758-83-4 “(S)-11-ForMy-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione” molecular structure lightbox
CAS RN: 80758-83-4

“(S)-11-ForMy-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione”

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  • Product code: starshine_CAS80758-83-4
  • Purity/Analytical Methods: >99.0%
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80758-83-4 / (19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-10-carbaldehyde

Standard CAS: 80758-83-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80758-83-4
Multi CAS
No
Molecular Formula
C21H16N2O5
Molecular Weight
376.400000
Exact Mass
376.105922
InChI
InChI=1S/C21H16N2O5/c1-2-21(27)15-7-17-18-12(8-23(17)19(25)14(15)10-28-20(21)26)13(9-24)11-5-3-4-6-16(11)22-18/h3-7,9,27H,2,8,10H2,1H3/t21-/m0/s1
InChIKey
XKIDBQHJMYSFPX-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
7
H-bond donors
1
Molar refractivity
99.91
TPSA
98.49

LogP / Solubility

WLOGP
1.89
MLOGP
1.69
XLogP3
0.4
Consensus LogP
1.33
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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