Chemoinformaics analysis of 6-[[8A-CARBOXY-4-(HYDROXYMETHYL)-4,6A,6B,11,11,14B-HEXAMETHYL-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY]-3,5-DIHYDROXY-4-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXANE-2-CARBOXYLIC ACID
Molecular Weight | 810.975 | nRot | 8 |
Heavy Atom Molecular Weight | 744.447 | nRig | 26 |
Exact Molecular Weight | 810.44 | nRing | 7 |
Solubility: LogS | -0.732 | nHRing | 2 |
Solubility: LogP | -0.511 | 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 | 0.121 |
Synth | 5.597 |
Natural Product Likeliness | 2.774 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.1 |
HIA | 0.987 |
CACO-2 | -5.847 |
MDCK | 0.000180113 |
BBB | 0.561 |
PPB | 0.396298 |
VDSS | 0.359 |
FU | 0.457633 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.098 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.079 |
CYP3a4-inh | 0.185 |
CYP3a4-sub | 0.322 |
CL | 1.658 |
T12 | 0.399 |
hERG | 0.011 |
Ames | 0.304 |
ROA | 0.471 |
SkinSen | 0.041 |
Carcinogencity | 0.97 |
EI | 0.007 |
Respiratory | 0.916 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.853503 |