Chemoinformaics analysis of (1R,2R,5S)-2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPTAN-2-OL
Molecular Weight | 154.253 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 24 |
Exact Molecular Weight | 154.136 | nRing | 3 |
Solubility: LogS | -3.265 | nHRing | 0 |
Solubility: LogP | 4.436 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
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 | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 3 |
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 | 0.177 |
Synth | 4.013 |
Natural Product Likeliness | 1.967 |
NR-PPAR-gamma | 0.875 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.172 |
Pgp-sub | 0.043 |
HIA | 0.594 |
CACO-2 | -6.335 |
MDCK | 0.00000708 |
BBB | 0.002 |
PPB | 0.950917 |
VDSS | 0.428 |
FU | 0.0469636 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.858 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.619 |
CYP2c9-sub | 0.663 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.21 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.346 |
CL | 10.49 |
T12 | 0.72 |
hERG | 0.102 |
Ames | 0.129 |
ROA | 0.206 |
SkinSen | 0.959 |
Carcinogencity | 0.027 |
EI | 0.902 |
Respiratory | 0.028 |
NR-Aromatase | 0.651 |
Antiviral | No |
Prediction | 0.934817 |