Chemoinformaics analysis of PYRANOCOUMARIN
Molecular Weight | 322.36 | nRot | 2 |
Heavy Atom Molecular Weight | 304.216 | nRig | 23 |
Exact Molecular Weight | 322.121 | nRing | 4 |
Solubility: LogS | -5.28 | nHRing | 2 |
Solubility: LogP | 3.744 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | 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 | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 48.6103 |
nHD | 0 | BPOL | 24.1337 |
QED | 0.667 |
Synth | 3.325 |
Natural Product Likeliness | 0.821 |
NR-PPAR-gamma | 0.342 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.991 |
Pgp-sub | 0.008 |
HIA | 0.002 |
CACO-2 | -4.689 |
MDCK | 0.0000215 |
BBB | 0.216 |
PPB | 0.983357 |
VDSS | 0.691 |
FU | 0.0118609 |
CYP1A2-inh | 0.753 |
CYP1A2-sub | 0.951 |
CYP2c19-inh | 0.827 |
CYP2c19-sub | 0.929 |
CYP2c9-inh | 0.895 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.653 |
CYP3a4-sub | 0.899 |
CL | 3.008 |
T12 | 0.086 |
hERG | 0.026 |
Ames | 0.061 |
ROA | 0.934 |
SkinSen | 0.061 |
Carcinogencity | 0.72 |
EI | 0.01 |
Respiratory | 0.019 |
NR-Aromatase | 0.785 |
Antiviral | Yes |
Prediction | 0.825635 |