Chemoinformaics analysis of 7-[4-(3-methylbut-2-enoxy)phenyl]-[1,3]dioxolo[4,5-h]chromen-6-one
Molecular Weight | 350.37 | nRot | 4 |
Heavy Atom Molecular Weight | 332.226 | nRig | 23 |
Exact Molecular Weight | 350.115 | nRing | 4 |
Solubility: LogS | -5.192 | nHRing | 2 |
Solubility: LogP | 4.989 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 51.0823 |
nHD | 0 | BPOL | 25.8697 |
QED | 0.647 |
Synth | 2.586 |
Natural Product Likeliness | 0.961 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.402 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.618 |
MDCK | 0.0000265 |
BBB | 0.007 |
PPB | 0.927533 |
VDSS | 0.583 |
FU | 0.0512916 |
CYP1A2-inh | 0.962 |
CYP1A2-sub | 0.136 |
CYP2c19-inh | 0.907 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.819 |
CYP2c9-sub | 0.914 |
CYP2d6-inh | 0.694 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.793 |
CYP3a4-sub | 0.155 |
CL | 13.016 |
T12 | 0.069 |
hERG | 0.055 |
Ames | 0.692 |
ROA | 0.027 |
SkinSen | 0.315 |
Carcinogencity | 0.854 |
EI | 0.104 |
Respiratory | 0.598 |
NR-Aromatase | 0.83 |
Antiviral | Yes |
Prediction | 0.751901 |