Chemoinformaics analysis of (4AS,6AS,6BR,8AR,9S,10R,11R,12AR,14BS)-10,11-DIHYDROXY-9-(HYDROXYMETHYL)-2,2,6A,6B,9,12A-HEXAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID
Molecular Weight | 795.023 | nRot | 8 |
Heavy Atom Molecular Weight | 728.495 | nRig | 41 |
Exact Molecular Weight | 794.461 | nRing | 7 |
Solubility: LogS | -3.704 | nHRing | 1 |
Solubility: LogP | 6.235 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 46 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 129.65 |
nHD | 5 | BPOL | 74.8917 |
QED | 0.079 |
Synth | 5.483 |
Natural Product Likeliness | 2.816 |
NR-PPAR-gamma | 0.98 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.401 |
Pgp-sub | 0.005 |
HIA | 0.502 |
CACO-2 | -5.424 |
MDCK | 0.0000214 |
BBB | 0.255 |
PPB | 1.0012 |
VDSS | 1.041 |
FU | 0.0272359 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.609 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.717 |
CYP2c9-inh | 0.069 |
CYP2c9-sub | 0.688 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.282 |
CYP3a4-inh | 0.132 |
CYP3a4-sub | 0.228 |
CL | 0.883 |
T12 | 0.024 |
hERG | 0.008 |
Ames | 0.058 |
ROA | 0.168 |
SkinSen | 0.012 |
Carcinogencity | 0.025 |
EI | 0.004 |
Respiratory | 0.934 |
NR-Aromatase | 0.826 |
Antiviral | Yes |
Prediction | 0.878845 |