Chemoinformaics analysis of cis-2-Pinanol
Molecular Weight | 154.253 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 8 |
Exact Molecular Weight | 154.136 | nRing | 3 |
Solubility: LogS | -2.139 | nHRing | 0 |
Solubility: LogP | 3.197 | 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 | 0.567 |
Synth | 4.394 |
Natural Product Likeliness | 2.781 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.028 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.458 |
MDCK | 0.0000218 |
BBB | 0.476 |
PPB | 0.510107 |
VDSS | 1.051 |
FU | 0.550018 |
CYP1A2-inh | 0.064 |
CYP1A2-sub | 0.365 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.271 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.387 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.282 |
CL | 11.031 |
T12 | 0.488 |
hERG | 0.011 |
Ames | 0.003 |
ROA | 0.127 |
SkinSen | 0.283 |
Carcinogencity | 0.062 |
EI | 0.986 |
Respiratory | 0.956 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.934817 |