Chemoinformaics analysis of 7,8,9,12,13,14,17,18,19,25,29-UNDECAHYDROXY-24-(HYDROXYMETHYL)-3,23,26-TRIOXAHEXACYCLO[13.10.3.12,6.05,10.011,28.016,21]NONACOSA-5(10),6,8,11,13,15(28),16,18,20-NONAENE-4,22,27-TRIONE
Molecular Weight | 632.439 | nRot | 1 |
Heavy Atom Molecular Weight | 612.279 | nRig | 32 |
Exact Molecular Weight | 632.065 | nRing | 7 |
Solubility: LogS | -2.471 | nHRing | 4 |
Solubility: LogP | -0.537 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 18 | No. of Arom Bond | 18 |
nHA | 18 | APOL | 72.8619 |
nHD | 12 | BPOL | 27.8761 |
QED | 0.201 |
Synth | 5.648 |
Natural Product Likeliness | 2.903 |
NR-PPAR-gamma | 0.938 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.53 |
HIA | 0.973 |
CACO-2 | -6.229 |
MDCK | 0.0000627 |
BBB | 0.55 |
PPB | 0.518608 |
VDSS | 0.528 |
FU | 0.398392 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.252 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.216 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.216 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.102 |
CYP3a4-sub | 0.093 |
CL | 2.94 |
T12 | 0.093 |
hERG | 0.1 |
Ames | 0.081 |
ROA | 0.988 |
SkinSen | 0.047 |
Carcinogencity | 0.575 |
EI | 0.005 |
Respiratory | 0.885 |
NR-Aromatase | 0.901 |
Antiviral | Yes |
Prediction | 0.729879 |