Chemoinformaics analysis of (1R,2R,4AS,8AS)-1-[(E)-5-HYDROXY-3-METHYLPENT-3-ENYL]-2,5,5,8A-TETRAMETHYL-3,4,4A,6,7,8-HEXAHYDRO-2H-NAPHTHALEN-1-OL
Molecular Weight | 308.506 | nRot | 4 |
Heavy Atom Molecular Weight | 272.218 | nRig | 12 |
Exact Molecular Weight | 308.272 | nRing | 2 |
Solubility: LogS | -4.697 | nHRing | 0 |
Solubility: LogP | 4.997 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 59.0085 |
nHD | 2 | BPOL | 36.1155 |
QED | 0.739 |
Synth | 4.219 |
Natural Product Likeliness | 3.309 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.034 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.425 |
MDCK | 0.0000136 |
BBB | 0.606 |
PPB | 0.973703 |
VDSS | 1.814 |
FU | 0.0295897 |
CYP1A2-inh | 0.077 |
CYP1A2-sub | 0.307 |
CYP2c19-inh | 0.108 |
CYP2c19-sub | 0.881 |
CYP2c9-inh | 0.245 |
CYP2c9-sub | 0.865 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.562 |
CYP3a4-inh | 0.215 |
CYP3a4-sub | 0.225 |
CL | 12.277 |
T12 | 0.093 |
hERG | 0.024 |
Ames | 0.006 |
ROA | 0.029 |
SkinSen | 0.629 |
Carcinogencity | 0.051 |
EI | 0.099 |
Respiratory | 0.605 |
NR-Aromatase | 0.664 |
Antiviral | No |
Prediction | 0.548895 |