Chemoinformaics analysis of (2S,3S,4S,5R,6R)-6-[[(3S,4AR,6AR,6BS,8R,8AR,12AS,14AR,14BR)-8A-CARBOXY-8-HYDROXY-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,4-DIHYDROXY-5-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXANE-2-CARBOXYLIC ACID
Molecular Weight | 810.975 | nRot | 7 |
Heavy Atom Molecular Weight | 744.447 | nRig | 24 |
Exact Molecular Weight | 810.44 | nRing | 7 |
Solubility: LogS | -3.993 | nHRing | 2 |
Solubility: LogP | 0.737 | No. of Aliphatic Rings | 7 |
Acid Count | 2 | 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 | 57 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | 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 | 15 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 126.178 |
nHD | 9 | BPOL | 74.8917 |
QED | 0.276 |
Synth | 4.059 |
Natural Product Likeliness | 2.249 |
NR-PPAR-gamma | 0.96 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.487 |
HIA | 0.511 |
CACO-2 | -6.244 |
MDCK | 0.00000901 |
BBB | 0.007 |
PPB | 0.899397 |
VDSS | 0.819 |
FU | 0.0978085 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.055 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.306 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.159 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.017 |
CL | 3.833 |
T12 | 0.751 |
hERG | 0.016 |
Ames | 0.834 |
ROA | 0.094 |
SkinSen | 0.165 |
Carcinogencity | 0.256 |
EI | 0.031 |
Respiratory | 0.029 |
NR-Aromatase | 0.964 |
Antiviral | Yes |
Prediction | 0.853503 |