Chemoinformaics analysis of (1S,4AR,5S,8AR)-5-[(3R)-3-HYDROXY-3-METHYLPENT-4-ENYL]-1,4A-DIMETHYL-6-METHYLIDENE-3,4,5,7,8,8A-HEXAHYDRO-2H-NAPHTHALENE-1-CARBOXYLIC ACID
Molecular Weight | 320.473 | nRot | 5 |
Heavy Atom Molecular Weight | 288.217 | nRig | 14 |
Exact Molecular Weight | 320.235 | nRing | 2 |
Solubility: LogS | -4.122 | nHRing | 0 |
Solubility: LogP | 3.409 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 57.1434 |
nHD | 2 | BPOL | 32.9706 |
QED | 0.73 |
Synth | 4.395 |
Natural Product Likeliness | 3.093 |
NR-PPAR-gamma | 0.562 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -5.097 |
MDCK | 0.0000172 |
BBB | 0.615 |
PPB | 0.88021 |
VDSS | 0.527 |
FU | 0.103396 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.448 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.816 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.283 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.231 |
CYP3a4-inh | 0.432 |
CYP3a4-sub | 0.181 |
CL | 1.13 |
T12 | 0.182 |
hERG | 0.004 |
Ames | 0.012 |
ROA | 0.094 |
SkinSen | 0.056 |
Carcinogencity | 0.053 |
EI | 0.259 |
Respiratory | 0.632 |
NR-Aromatase | 0.148 |
Antiviral | Yes |
Prediction | 0.595418 |