Chemoinformaics analysis of (4-Isopropyl-2-cyclohexen-1-yl)methanol, trans-
Molecular Weight | 154.253 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 6 |
Exact Molecular Weight | 154.136 | nRing | 1 |
Solubility: LogS | -2.002 | nHRing | 0 |
Solubility: LogP | 2.956 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 29.5043 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.605 |
Synth | 3.867 |
Natural Product Likeliness | 2.844 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.033 |
HIA | 0.006 |
CACO-2 | -4.259 |
MDCK | 0.0000258 |
BBB | 0.623 |
PPB | 0.886211 |
VDSS | 0.879 |
FU | 0.0939591 |
CYP1A2-inh | 0.332 |
CYP1A2-sub | 0.728 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.841 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.092 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.402 |
CYP3a4-sub | 0.371 |
CL | 9.675 |
T12 | 0.666 |
hERG | 0.007 |
Ames | 0.01 |
ROA | 0.039 |
SkinSen | 0.307 |
Carcinogencity | 0.112 |
EI | 0.99 |
Respiratory | 0.034 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.943017 |