Chemoinformaics analysis of Monogynol
Molecular Weight | 288.475 | nRot | 1 |
Heavy Atom Molecular Weight | 256.219 | nRig | 19 |
Exact Molecular Weight | 288.245 | nRing | 4 |
Solubility: LogS | -4.522 | nHRing | 0 |
Solubility: LogP | 4.599 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 55.5394 |
nHD | 1 | BPOL | 32.1026 |
QED | 0.677 |
Synth | 5.822 |
Natural Product Likeliness | 3.099 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.871 |
MDCK | 0.0000113 |
BBB | 0.214 |
PPB | 0.962887 |
VDSS | 1.254 |
FU | 0.0386935 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.773 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.152 |
CYP2d6-inh | 0.489 |
CYP2d6-sub | 0.247 |
CYP3a4-inh | 0.756 |
CYP3a4-sub | 0.26 |
CL | 7.208 |
T12 | 0.119 |
hERG | 0.014 |
Ames | 0.012 |
ROA | 0.086 |
SkinSen | 0.064 |
Carcinogencity | 0.043 |
EI | 0.274 |
Respiratory | 0.889 |
NR-Aromatase | 0.883 |
Antiviral | No |
Prediction | 0.676454 |