Chemoinformaics analysis of tyloindicine F
Molecular Weight | 381.472 | nRot | 5 |
Heavy Atom Molecular Weight | 354.256 | nRig | 22 |
Exact Molecular Weight | 381.194 | nRing | 4 |
Solubility: LogS | -4.593 | nHRing | 2 |
Solubility: LogP | 3.442 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 60.7214 |
nHD | 1 | BPOL | 34.0046 |
QED | 0.856 |
Synth | 3.452 |
Natural Product Likeliness | 0.91 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.7 |
MDCK | 0.000023 |
BBB | 0.994 |
PPB | 0.906284 |
VDSS | 2.87 |
FU | 0.0572525 |
CYP1A2-inh | 0.152 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.85 |
CYP2c19-sub | 0.944 |
CYP2c9-inh | 0.874 |
CYP2c9-sub | 0.725 |
CYP2d6-inh | 0.79 |
CYP2d6-sub | 0.899 |
CYP3a4-inh | 0.95 |
CYP3a4-sub | 0.94 |
CL | 10.042 |
T12 | 0.55 |
hERG | 0.913 |
Ames | 0.397 |
ROA | 0.493 |
SkinSen | 0.188 |
Carcinogencity | 0.255 |
EI | 0.011 |
Respiratory | 0.964 |
NR-Aromatase | 0.444 |
Antiviral | No |
Prediction | 0.57234 |