Chemoinformaics analysis of OPHIOPOGON-A
Molecular Weight | 887.026 | nRot | 7 |
Heavy Atom Molecular Weight | 816.466 | nRig | 48 |
Exact Molecular Weight | 886.456 | nRing | 9 |
Solubility: LogS | -1.996 | nHRing | 5 |
Solubility: LogP | -0.011 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 132 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 44 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 134.592 |
nHD | 10 | BPOL | 84.1125 |
QED | 0.139 |
Synth | 6.947 |
Natural Product Likeliness | 2.628 |
NR-PPAR-gamma | 0.655 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.04 |
HIA | 0.992 |
CACO-2 | -6.184 |
MDCK | 0.00015081 |
BBB | 0.079 |
PPB | 0.500027 |
VDSS | -0.005 |
FU | 0.166577 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.315 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.2 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.021 |
CL | 0.518 |
T12 | 0.023 |
hERG | 0.021 |
Ames | 0.106 |
ROA | 0.996 |
SkinSen | 0.004 |
Carcinogencity | 0.081 |
EI | 0.002 |
Respiratory | 0.066 |
NR-Aromatase | 0.832 |
Antiviral | Yes |
Prediction | 0.849365 |