Chemoinformaics analysis of (4AS,6AR,6AS,6BR,8AR,10S,12AR,14BS)-10-[(2R,3R,4S,5R,6R)-3,5-DIHYDROXY-6-(HYDROXYMETHYL)-4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-2-YL]OXY-2,2,6A,6B,9,9,12A-HEPTAMETHYL-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID
Molecular Weight | 780.993 | nRot | 7 |
Heavy Atom Molecular Weight | 712.449 | nRig | 30 |
Exact Molecular Weight | 780.466 | nRing | 7 |
Solubility: LogS | -5.482 | nHRing | 2 |
Solubility: LogP | 6.751 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 125.908 |
nHD | 8 | BPOL | 76.0301 |
QED | 0.424 |
Synth | 4.816 |
Natural Product Likeliness | 3.239 |
NR-PPAR-gamma | 0.972 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.016 |
CACO-2 | -5.271 |
MDCK | 0.000013 |
BBB | 0.136 |
PPB | 0.996331 |
VDSS | 0.991 |
FU | 0.0294602 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.548 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.085 |
CYP2c9-sub | 0.202 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.323 |
CYP3a4-inh | 0.138 |
CYP3a4-sub | 0.291 |
CL | 2.494 |
T12 | 0.02 |
hERG | 0.002 |
Ames | 0.033 |
ROA | 0.143 |
SkinSen | 0.013 |
Carcinogencity | 0.096 |
EI | 0.195 |
Respiratory | 0.961 |
NR-Aromatase | 0.711 |
Antiviral | Yes |
Prediction | 0.856718 |