Chemoinformaics analysis of (4-PROPAN-2-YLCYCLOHEX-3-EN-1-YL)METHANOL
Molecular Weight | 154.253 | nRot | 2 |
Heavy Atom Molecular Weight | 136.109 | nRig | 27 |
Exact Molecular Weight | 154.136 | nRing | 1 |
Solubility: LogS | -4.877 | nHRing | 0 |
Solubility: LogP | 6.027 | 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 | 0.342 |
Synth | 4.994 |
Natural Product Likeliness | 2.993 |
NR-PPAR-gamma | 0.938 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.098 |
Pgp-sub | 0 |
HIA | 0.025 |
CACO-2 | -5.069 |
MDCK | 0.00000814 |
BBB | 0.991 |
PPB | 0.82947 |
VDSS | 1.082 |
FU | 0.0702751 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.289 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.904 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.261 |
CYP2d6-inh | 0.525 |
CYP2d6-sub | 0.19 |
CYP3a4-inh | 0.47 |
CYP3a4-sub | 0.302 |
CL | 9.766 |
T12 | 0.014 |
hERG | 0.001 |
Ames | 0.033 |
ROA | 0.08 |
SkinSen | 0.05 |
Carcinogencity | 0.022 |
EI | 0.893 |
Respiratory | 0.978 |
NR-Aromatase | 0.891 |
Antiviral | No |
Prediction | 0.943017 |