Chemoinformaics analysis of METHYL (4AS,6AR,6AS,6BR,8AR,10R,11R,12AR,14BS)-10,11-DIHYDROXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLATE
Molecular Weight | 486.737 | nRot | 1 |
Heavy Atom Molecular Weight | 436.337 | nRig | 4 |
Exact Molecular Weight | 486.371 | nRing | 5 |
Solubility: LogS | -4.398 | nHRing | 0 |
Solubility: LogP | 5.382 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 88.3176 |
nHD | 2 | BPOL | 52.7644 |
QED | 0.442 |
Synth | 3.797 |
Natural Product Likeliness | 2.849 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.216 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.546 |
MDCK | 0.000023 |
BBB | 0.627 |
PPB | 0.87605 |
VDSS | 2.946 |
FU | 0.0775735 |
CYP1A2-inh | 0.542 |
CYP1A2-sub | 0.134 |
CYP2c19-inh | 0.592 |
CYP2c19-sub | 0.81 |
CYP2c9-inh | 0.256 |
CYP2c9-sub | 0.525 |
CYP2d6-inh | 0.409 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.824 |
CYP3a4-sub | 0.248 |
CL | 6.288 |
T12 | 0.225 |
hERG | 0.012 |
Ames | 0.003 |
ROA | 0.009 |
SkinSen | 0.947 |
Carcinogencity | 0.682 |
EI | 0.628 |
Respiratory | 0.431 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.597839 |