Chemoinformaics analysis of [(1S,4R,9R,10S,13S)-5,5,9-TRIMETHYL-13-TETRACYCLO[11.2.1.01,10.04,9]HEXADEC-14-ENYL]METHANOL
Molecular Weight | 288.475 | nRot | 1 |
Heavy Atom Molecular Weight | 256.219 | nRig | 24 |
Exact Molecular Weight | 288.245 | nRing | 4 |
Solubility: LogS | -1.831 | nHRing | 0 |
Solubility: LogP | -1.025 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 55.5394 |
nHD | 1 | BPOL | 32.1026 |
QED | 0.248 |
Synth | 4.421 |
Natural Product Likeliness | 1.968 |
NR-PPAR-gamma | 0.586 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.968 |
HIA | 0.538 |
CACO-2 | -6.482 |
MDCK | 0.0000394 |
BBB | 0.266 |
PPB | 0.752213 |
VDSS | 0.697 |
FU | 0.254029 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.034 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.584 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.196 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.057 |
CL | 1.328 |
T12 | 0.677 |
hERG | 0.02 |
Ames | 0.621 |
ROA | 0.147 |
SkinSen | 0.265 |
Carcinogencity | 0.062 |
EI | 0.019 |
Respiratory | 0.077 |
NR-Aromatase | 0.677 |
Antiviral | No |
Prediction | 0.681454 |