Chemoinformaics analysis of 16-METHOXY-5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.02,10.04,8.013,18]ICOSA-1(12),2,4(8),9,13(18),14,16-HEPTAENE
Molecular Weight | 296.278 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 24 |
Exact Molecular Weight | 296.068 | nRing | 5 |
Solubility: LogS | -6.545 | nHRing | 3 |
Solubility: LogP | 4.145 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 40.4015 |
nHD | 0 | BPOL | 20.7185 |
QED | 0.685 |
Synth | 2.51 |
Natural Product Likeliness | 0.852 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.778 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.972 |
MDCK | 0.0000502 |
BBB | 0.08 |
PPB | 0.958276 |
VDSS | 0.82 |
FU | 0.0376818 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.734 |
CYP2c19-inh | 0.969 |
CYP2c19-sub | 0.163 |
CYP2c9-inh | 0.765 |
CYP2c9-sub | 0.937 |
CYP2d6-inh | 0.91 |
CYP2d6-sub | 0.943 |
CYP3a4-inh | 0.924 |
CYP3a4-sub | 0.164 |
CL | 15.054 |
T12 | 0.167 |
hERG | 0.025 |
Ames | 0.873 |
ROA | 0.174 |
SkinSen | 0.134 |
Carcinogencity | 0.919 |
EI | 0.273 |
Respiratory | 0.746 |
NR-Aromatase | 0.791 |
Antiviral | Yes |
Prediction | 0.83551 |