Chemoinformaics analysis of Rhodiolin
Molecular Weight | 480.425 | nRot | 4 |
Heavy Atom Molecular Weight | 460.265 | nRig | 29 |
Exact Molecular Weight | 480.106 | nRing | 5 |
Solubility: LogS | -4.711 | nHRing | 2 |
Solubility: LogP | 3.546 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 3 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 10 | No. of Arom Bond | 23 |
nHA | 10 | APOL | 63.1059 |
nHD | 5 | BPOL | 27.8761 |
QED | 0.294 |
Synth | 3.679 |
Natural Product Likeliness | 2.015 |
NR-PPAR-gamma | 0.778 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.034 |
CACO-2 | -5.719 |
MDCK | 0.0000129 |
BBB | 0.004 |
PPB | 0.95154 |
VDSS | 0.506 |
FU | 0.0964432 |
CYP1A2-inh | 0.302 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.155 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.852 |
CYP2c9-sub | 0.7 |
CYP2d6-inh | 0.137 |
CYP2d6-sub | 0.23 |
CYP3a4-inh | 0.332 |
CYP3a4-sub | 0.198 |
CL | 3.087 |
T12 | 0.845 |
hERG | 0.098 |
Ames | 0.689 |
ROA | 0.329 |
SkinSen | 0.371 |
Carcinogencity | 0.384 |
EI | 0.775 |
Respiratory | 0.019 |
NR-Aromatase | 0.781 |
Antiviral | Yes |
Prediction | 0.72258 |