Chemoinformaics analysis of Isodrimeninol
Molecular Weight | 236.355 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 15 |
Exact Molecular Weight | 236.178 | nRing | 3 |
Solubility: LogS | -3.929 | nHRing | 1 |
Solubility: LogP | 3.773 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 42.657 |
nHD | 1 | BPOL | 25.813 |
QED | 0.655 |
Synth | 4.386 |
Natural Product Likeliness | 3.692 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.471 |
MDCK | 0.0000193 |
BBB | 0.635 |
PPB | 0.894422 |
VDSS | 1.944 |
FU | 0.209335 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.44 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.818 |
CYP2c9-inh | 0.143 |
CYP2c9-sub | 0.161 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.474 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.156 |
CL | 7.874 |
T12 | 0.143 |
hERG | 0.002 |
Ames | 0.019 |
ROA | 0.065 |
SkinSen | 0.147 |
Carcinogencity | 0.561 |
EI | 0.131 |
Respiratory | 0.946 |
NR-Aromatase | 0.217 |
Antiviral | Yes |
Prediction | 0.873386 |