Chemoinformaics analysis of Botrydiol
Molecular Weight | 314.422 | nRot | 3 |
Heavy Atom Molecular Weight | 284.182 | nRig | 11 |
Exact Molecular Weight | 314.209 | nRing | 2 |
Solubility: LogS | -2.946 | nHRing | 0 |
Solubility: LogP | 1.959 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 52.4038 |
nHD | 3 | BPOL | 32.7002 |
QED | 0.684 |
Synth | 4.756 |
Natural Product Likeliness | 3.095 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.016 |
HIA | 0.026 |
CACO-2 | -5.075 |
MDCK | 0.000339978 |
BBB | 0.276 |
PPB | 0.601409 |
VDSS | 0.826 |
FU | 0.410289 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.085 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.087 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.423 |
CL | 3.52 |
T12 | 0.739 |
hERG | 0.041 |
Ames | 0.006 |
ROA | 0.025 |
SkinSen | 0.454 |
Carcinogencity | 0.027 |
EI | 0.523 |
Respiratory | 0.053 |
NR-Aromatase | 0.21 |
Antiviral | Yes |
Prediction | 0.818538 |