Chemoinformaics analysis of [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL] (4AR,5R,6AR,6AS,6BR,8AR,10S,12AR,14BS)-10-[(2R,3R,4S,5S,6R)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-2-YL]OXY-5-HYDROXY-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 | 959.133 | nRot | 9 |
Heavy Atom Molecular Weight | 880.509 | nRig | 0 |
Exact Molecular Weight | 958.514 | nRing | 8 |
Solubility: LogS | -0.546 | nHRing | 3 |
Solubility: LogP | 1.261 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 145 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 147.408 |
nHD | 12 | BPOL | 89.5341 |
QED | 0.496 |
Synth | 2.181 |
Natural Product Likeliness | -0.708 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.05 |
MDCK | 0.0000372 |
BBB | 0.962 |
PPB | 0.202712 |
VDSS | 1.16 |
FU | 0.69925 |
CYP1A2-inh | 0.55 |
CYP1A2-sub | 0.549 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.885 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.158 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.379 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.321 |
CL | 8.651 |
T12 | 0.735 |
hERG | 0.021 |
Ames | 0.028 |
ROA | 0.018 |
SkinSen | 0.088 |
Carcinogencity | 0.17 |
EI | 0.944 |
Respiratory | 0.023 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.848449 |