Chemoinformaics analysis of (3S,4AR,6AS,6AR,6BR,8AR,14AR,14BR)-3-METHOXY-4,4,6A,6B,8A,11,11,14B-OCTAMETHYL-1,2,3,4A,5,6,6A,7,8,9,10,13,14,14A-TETRADECAHYDROPICENE
Molecular Weight | 440.756 | nRot | 1 |
Heavy Atom Molecular Weight | 388.34 | nRig | 22 |
Exact Molecular Weight | 440.402 | nRing | 5 |
Solubility: LogS | -3.935 | nHRing | 0 |
Solubility: LogP | 6.633 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 87.2452 |
nHD | 0 | BPOL | 53.9028 |
QED | 0.335 |
Synth | 4.663 |
Natural Product Likeliness | 3.524 |
NR-PPAR-gamma | 0.826 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.163 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -4.907 |
MDCK | 0.0000135 |
BBB | 0.927 |
PPB | 0.988537 |
VDSS | 0.8 |
FU | 0.0224905 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.605 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.18 |
CYP2c9-sub | 0.778 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.552 |
CYP3a4-inh | 0.105 |
CYP3a4-sub | 0.28 |
CL | 6.502 |
T12 | 0.022 |
hERG | 0.022 |
Ames | 0.006 |
ROA | 0.058 |
SkinSen | 0.056 |
Carcinogencity | 0.021 |
EI | 0.015 |
Respiratory | 0.975 |
NR-Aromatase | 0.529 |
Antiviral | No |
Prediction | 0.748357 |