Chemoinformaics analysis of CARAN-3BETA-OL
Molecular Weight | 154.253 | nRot | 0 |
Heavy Atom Molecular Weight | 136.109 | nRig | 8 |
Exact Molecular Weight | 154.136 | nRing | 2 |
Solubility: LogS | -2.58 | nHRing | 0 |
Solubility: LogP | 2.533 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
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 | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 29.5043 |
nHD | 1 | BPOL | 18.0577 |
QED | 0.567 |
Synth | 3.886 |
Natural Product Likeliness | 2.615 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.443 |
MDCK | 0.0000254 |
BBB | 0.969 |
PPB | 0.624083 |
VDSS | 1.401 |
FU | 0.49141 |
CYP1A2-inh | 0.167 |
CYP1A2-sub | 0.52 |
CYP2c19-inh | 0.177 |
CYP2c19-sub | 0.888 |
CYP2c9-inh | 0.214 |
CYP2c9-sub | 0.687 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.515 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.251 |
CL | 13.576 |
T12 | 0.235 |
hERG | 0.012 |
Ames | 0.008 |
ROA | 0.033 |
SkinSen | 0.33 |
Carcinogencity | 0.057 |
EI | 0.893 |
Respiratory | 0.044 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.938817 |