Chemoinformaics analysis of 2,10-Pinanediol
Molecular Weight | 170.252 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 8 |
Exact Molecular Weight | 170.131 | nRing | 3 |
Solubility: LogS | -1.521 | nHRing | 0 |
Solubility: LogP | 1.724 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.3063 |
nHD | 2 | BPOL | 18.0577 |
QED | 0.62 |
Synth | 4.63 |
Natural Product Likeliness | 3.111 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.435 |
MDCK | 0.0000246 |
BBB | 0.996 |
PPB | 0.407029 |
VDSS | 1.217 |
FU | 0.604697 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.282 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.803 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.332 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.493 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.19 |
CL | 11.618 |
T12 | 0.414 |
hERG | 0.01 |
Ames | 0.007 |
ROA | 0.058 |
SkinSen | 0.115 |
Carcinogencity | 0.035 |
EI | 0.959 |
Respiratory | 0.687 |
NR-Aromatase | 0.027 |
Antiviral | No |
Prediction | 0.935007 |