Chemoinformaics analysis of [(1R,4Z,9R)-11,11-DIMETHYL-8-METHYLIDENE-4-BICYCLO[7.2.0]UNDEC-4-ENYL]METHANOL
Molecular Weight | 220.356 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 7 |
Exact Molecular Weight | 220.183 | nRing | 2 |
Solubility: LogS | -6.837 | nHRing | 0 |
Solubility: LogP | 8.015 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.287 |
Synth | 1.697 |
Natural Product Likeliness | -0.07 |
NR-PPAR-gamma | 0.045 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.517 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.816 |
MDCK | 0.0000163 |
BBB | 0.066 |
PPB | 0.988399 |
VDSS | 2.564 |
FU | 0.0105163 |
CYP1A2-inh | 0.284 |
CYP1A2-sub | 0.186 |
CYP2c19-inh | 0.567 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.147 |
CYP2c9-sub | 0.883 |
CYP2d6-inh | 0.249 |
CYP2d6-sub | 0.04 |
CYP3a4-inh | 0.302 |
CYP3a4-sub | 0.069 |
CL | 6.376 |
T12 | 0.158 |
hERG | 0.353 |
Ames | 0.005 |
ROA | 0.006 |
SkinSen | 0.958 |
Carcinogencity | 0.096 |
EI | 0.991 |
Respiratory | 0.345 |
NR-Aromatase | 0.147 |
Antiviral | Yes |
Prediction | 0.865164 |