Chemoinformaics analysis of Isogeijerene C
Molecular Weight | 666.849 | nRot | 4 |
Heavy Atom Molecular Weight | 608.385 | nRig | 21 |
Exact Molecular Weight | 666.398 | nRing | 6 |
Solubility: LogS | -7.048 | nHRing | 1 |
Solubility: LogP | 7.172 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 107.616 |
nHD | 8 | BPOL | 62.526 |
QED | 0.433 |
Synth | 4.611 |
Natural Product Likeliness | 2.741 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.97 |
MDCK | 0.00000829 |
BBB | 0.153 |
PPB | 1.00538 |
VDSS | 2.434 |
FU | 0.0137571 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.672 |
CYP2c19-inh | 0.198 |
CYP2c19-sub | 0.975 |
CYP2c9-inh | 0.142 |
CYP2c9-sub | 0.425 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.663 |
CYP3a4-inh | 0.509 |
CYP3a4-sub | 0.889 |
CL | 11.818 |
T12 | 0.023 |
hERG | 0.846 |
Ames | 0.013 |
ROA | 0.115 |
SkinSen | 0.96 |
Carcinogencity | 0.05 |
EI | 0.01 |
Respiratory | 0.966 |
NR-Aromatase | 0.101 |
Antiviral | Yes |
Prediction | 0.810813 |