Chemoinformaics analysis of (3S,4R,4AR,6AR,6AS,6BR,8AR,10S,12AR,14BS)-4A-(HYDROXYMETHYL)-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,6A,7,8,8A,10,11,12,13,14B-DODECAHYDROPICENE-3,4,10-TRIOL
Molecular Weight | 472.71 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 27 |
Exact Molecular Weight | 472.355 | nRing | 5 |
Solubility: LogS | -5.657 | nHRing | 0 |
Solubility: LogP | 6.392 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 85.3141 |
nHD | 4 | BPOL | 48.1539 |
QED | 0.343 |
Synth | 4.714 |
Natural Product Likeliness | 2.993 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.863 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.987 |
MDCK | 0.0000158 |
BBB | 0.669 |
PPB | 0.959032 |
VDSS | 1.114 |
FU | 0.0261369 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.587 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.969 |
CYP2c9-inh | 0.119 |
CYP2c9-sub | 0.417 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.287 |
CYP3a4-sub | 0.651 |
CL | 16.112 |
T12 | 0.012 |
hERG | 0.038 |
Ames | 0.013 |
ROA | 0.258 |
SkinSen | 0.059 |
Carcinogencity | 0.012 |
EI | 0.02 |
Respiratory | 0.924 |
NR-Aromatase | 0.454 |
Antiviral | No |
Prediction | 0.647589 |