Chemoinformaics analysis of M-CYMENE-8-OL
Molecular Weight | 134.222 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 6 |
Exact Molecular Weight | 134.11 | nRing | 1 |
Solubility: LogS | -3.828 | nHRing | 0 |
Solubility: LogP | 3.946 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 26.0351 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.553 |
Synth | 1.395 |
Natural Product Likeliness | -0.858 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.006 |
HIA | 0.004 |
CACO-2 | -4.31 |
MDCK | 0.0000196 |
BBB | 0.842 |
PPB | 0.941029 |
VDSS | 2.531 |
FU | 0.0660623 |
CYP1A2-inh | 0.936 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.82 |
CYP2c19-sub | 0.862 |
CYP2c9-inh | 0.499 |
CYP2c9-sub | 0.459 |
CYP2d6-inh | 0.768 |
CYP2d6-sub | 0.644 |
CYP3a4-inh | 0.129 |
CYP3a4-sub | 0.48 |
CL | 7.461 |
T12 | 0.392 |
hERG | 0.026 |
Ames | 0.015 |
ROA | 0.083 |
SkinSen | 0.149 |
Carcinogencity | 0.215 |
EI | 0.994 |
Respiratory | 0.034 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.920617 |