Chemoinformaics analysis of (1R,2S,4S,5S,8R,10S,14R,15R,18S,20R)-18-HYDROXY-1,2,8,15,19,19-HEXAMETHYLHEXACYCLO[12.8.0.02,11.04,8.05,10.015,20]DOCOS-11-ENE-5-CARBOXYLIC ACID
Molecular Weight | 440.668 | nRot | 1 |
Heavy Atom Molecular Weight | 396.316 | nRig | 27 |
Exact Molecular Weight | 440.329 | nRing | 6 |
Solubility: LogS | -3.766 | nHRing | 0 |
Solubility: LogP | 5.667 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 6 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 80.1749 |
nHD | 2 | BPOL | 45.0091 |
QED | 0.397 |
Synth | 4.785 |
Natural Product Likeliness | 3.304 |
NR-PPAR-gamma | 0.94 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.029 |
CACO-2 | -5.331 |
MDCK | 0.0000157 |
BBB | 0.736 |
PPB | 0.982182 |
VDSS | 0.802 |
FU | 0.0438914 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.357 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.859 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.328 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.193 |
CL | 1.487 |
T12 | 0.023 |
hERG | 0.001 |
Ames | 0.033 |
ROA | 0.111 |
SkinSen | 0.009 |
Carcinogencity | 0.037 |
EI | 0.035 |
Respiratory | 0.957 |
NR-Aromatase | 0.803 |
Antiviral | Yes |
Prediction | 0.667701 |