Chemoinformaics analysis of cis-p-Menth-2-en-ol
Molecular Weight | 796.992 | nRot | 7 |
Heavy Atom Molecular Weight | 728.448 | nRig | 1 |
Exact Molecular Weight | 796.461 | nRing | 7 |
Solubility: LogS | -8.629 | nHRing | 2 |
Solubility: LogP | 17.505 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 124 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 126.71 |
nHD | 9 | BPOL | 76.0301 |
QED | 0.052 |
Synth | 1.811 |
Natural Product Likeliness | 0.254 |
NR-PPAR-gamma | 0.023 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.689 |
MDCK | 0.000000699 |
BBB | 0 |
PPB | 1.0873 |
VDSS | 6.76 |
FU | 0.00244698 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.988 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.013 |
CYP3a4-inh | 0.091 |
CYP3a4-sub | 0.004 |
CL | 3.894 |
T12 | 0.001 |
hERG | 0.426 |
Ames | 0.017 |
ROA | 0.005 |
SkinSen | 0.993 |
Carcinogencity | 0.009 |
EI | 0.925 |
Respiratory | 0.069 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.852545 |