Chemoinformaics analysis of 6-Hydroxysandoricin
Molecular Weight | 604.649 | nRot | 5 |
Heavy Atom Molecular Weight | 564.329 | nRig | 30 |
Exact Molecular Weight | 604.252 | nRing | 5 |
Solubility: LogS | -3.506 | nHRing | 3 |
Solubility: LogP | 2.209 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 12 | No. of Arom Bond | 5 |
nHA | 12 | APOL | 88.0657 |
nHD | 2 | BPOL | 54.0163 |
QED | 0.211 |
Synth | 6.904 |
Natural Product Likeliness | 2.351 |
NR-PPAR-gamma | 0.928 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.98 |
Pgp-sub | 0.995 |
HIA | 0.071 |
CACO-2 | -5.292 |
MDCK | 0.000098 |
BBB | 0.164 |
PPB | 0.618391 |
VDSS | 1.685 |
FU | 0.438102 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.266 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.277 |
CL | 4.753 |
T12 | 0.043 |
hERG | 0.011 |
Ames | 0.03 |
ROA | 0.982 |
SkinSen | 0.059 |
Carcinogencity | 0.027 |
EI | 0.062 |
Respiratory | 0.976 |
NR-Aromatase | 0.186 |
Antiviral | Yes |
Prediction | 0.852576 |