Chemoinformaics analysis of 7-O-Methylrosmanol
Molecular Weight | 360.45 | nRot | 2 |
Heavy Atom Molecular Weight | 332.226 | nRig | 20 |
Exact Molecular Weight | 360.194 | nRing | 4 |
Solubility: LogS | -3.977 | nHRing | 1 |
Solubility: LogP | 3.989 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 57.7502 |
nHD | 2 | BPOL | 32.4298 |
QED | 0.618 |
Synth | 5.108 |
Natural Product Likeliness | 2.693 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.61 |
Pgp-sub | 0.003 |
HIA | 0.012 |
CACO-2 | -4.679 |
MDCK | 0.0000225 |
BBB | 0.588 |
PPB | 0.983289 |
VDSS | 1.157 |
FU | 0.0265634 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.815 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.85 |
CYP2c9-inh | 0.413 |
CYP2c9-sub | 0.648 |
CYP2d6-inh | 0.133 |
CYP2d6-sub | 0.301 |
CYP3a4-inh | 0.309 |
CYP3a4-sub | 0.499 |
CL | 5.333 |
T12 | 0.096 |
hERG | 0.012 |
Ames | 0.034 |
ROA | 0.725 |
SkinSen | 0.918 |
Carcinogencity | 0.108 |
EI | 0.617 |
Respiratory | 0.881 |
NR-Aromatase | 0.916 |
Antiviral | No |
Prediction | 0.703591 |