Chemoinformaics analysis of (+)-Spirojatamol
Molecular Weight | 222.372 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 222.198 | nRing | 2 |
Solubility: LogS | -3.666 | nHRing | 0 |
Solubility: LogP | 3.691 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.667 |
Synth | 4.677 |
Natural Product Likeliness | 2.572 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.405 |
MDCK | 0.0000159 |
BBB | 0.532 |
PPB | 0.877504 |
VDSS | 1.005 |
FU | 0.101105 |
CYP1A2-inh | 0.074 |
CYP1A2-sub | 0.695 |
CYP2c19-inh | 0.169 |
CYP2c19-sub | 0.946 |
CYP2c9-inh | 0.244 |
CYP2c9-sub | 0.596 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.311 |
CYP3a4-inh | 0.468 |
CYP3a4-sub | 0.795 |
CL | 10.603 |
T12 | 0.109 |
hERG | 0.032 |
Ames | 0.021 |
ROA | 0.041 |
SkinSen | 0.053 |
Carcinogencity | 0.166 |
EI | 0.578 |
Respiratory | 0.924 |
NR-Aromatase | 0.429 |
Antiviral | Yes |
Prediction | 0.922066 |