Chemoinformaics analysis of Geraldol
Molecular Weight | 300.266 | nRot | 2 |
Heavy Atom Molecular Weight | 288.17 | nRig | 18 |
Exact Molecular Weight | 300.063 | nRing | 3 |
Solubility: LogS | -3.801 | nHRing | 1 |
Solubility: LogP | 2.808 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 39.5335 |
nHD | 3 | BPOL | 16.3785 |
QED | 0.672 |
Synth | 2.271 |
Natural Product Likeliness | 1.21 |
NR-PPAR-gamma | 0.947 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.048 |
HIA | 0.01 |
CACO-2 | -4.857 |
MDCK | 0.0000122 |
BBB | 0.008 |
PPB | 0.970123 |
VDSS | 0.563 |
FU | 0.0629641 |
CYP1A2-inh | 0.947 |
CYP1A2-sub | 0.781 |
CYP2c19-inh | 0.337 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.633 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.621 |
CYP2d6-sub | 0.694 |
CYP3a4-inh | 0.74 |
CYP3a4-sub | 0.15 |
CL | 6.581 |
T12 | 0.908 |
hERG | 0.037 |
Ames | 0.496 |
ROA | 0.172 |
SkinSen | 0.648 |
Carcinogencity | 0.155 |
EI | 0.908 |
Respiratory | 0.129 |
NR-Aromatase | 0.912 |
Antiviral | Yes |
Prediction | 0.806209 |