Chemoinformaics analysis of 11,12,13-tri-nor-cis-Eudesm-5-en-7-one
Molecular Weight | 178.275 | nRot | 0 |
Heavy Atom Molecular Weight | 160.131 | nRig | 12 |
Exact Molecular Weight | 178.136 | nRing | 2 |
Solubility: LogS | -2.786 | nHRing | 0 |
Solubility: LogP | 2.757 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 32.8443 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.52 |
Synth | 3.551 |
Natural Product Likeliness | 2.269 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.751 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.644 |
MDCK | 0.0000185 |
BBB | 0.963 |
PPB | 0.825147 |
VDSS | 1.443 |
FU | 0.117958 |
CYP1A2-inh | 0.092 |
CYP1A2-sub | 0.484 |
CYP2c19-inh | 0.209 |
CYP2c19-sub | 0.842 |
CYP2c9-inh | 0.106 |
CYP2c9-sub | 0.5 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.215 |
CYP3a4-inh | 0.098 |
CYP3a4-sub | 0.347 |
CL | 9.81 |
T12 | 0.827 |
hERG | 0.009 |
Ames | 0.458 |
ROA | 0.1 |
SkinSen | 0.468 |
Carcinogencity | 0.2 |
EI | 0.979 |
Respiratory | 0.958 |
NR-Aromatase | 0.037 |
Antiviral | No |
Prediction | 0.686657 |