Chemoinformaics analysis of METHYL (4AR,5R,6AR,6AS,6BR,8AR,10S,12AR,14BR)-5,10-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 | 26 |
Exact Molecular Weight | 486.371 | nRing | 5 |
Solubility: LogS | -5.892 | nHRing | 0 |
Solubility: LogP | 6.771 | 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 | 0.414 |
Synth | 4.962 |
Natural Product Likeliness | 2.745 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.076 |
Pgp-sub | 0 |
HIA | 0.043 |
CACO-2 | -5.075 |
MDCK | 0.00000781 |
BBB | 0.85 |
PPB | 0.984281 |
VDSS | 1.384 |
FU | 0.024686 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.532 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.965 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.271 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.671 |
CYP3a4-inh | 0.115 |
CYP3a4-sub | 0.323 |
CL | 19.347 |
T12 | 0.025 |
hERG | 0.021 |
Ames | 0.051 |
ROA | 0.065 |
SkinSen | 0.563 |
Carcinogencity | 0.007 |
EI | 0.151 |
Respiratory | 0.715 |
NR-Aromatase | 0.494 |
Antiviral | No |
Prediction | 0.583869 |