Chemoinformaics analysis of 5beta-Cholanic acid
Molecular Weight | 360.582 | nRot | 4 |
Heavy Atom Molecular Weight | 320.262 | nRig | 21 |
Exact Molecular Weight | 360.303 | nRing | 4 |
Solubility: LogS | -6.298 | nHRing | 0 |
Solubility: LogP | 6.114 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 68.3557 |
nHD | 1 | BPOL | 40.9963 |
QED | 0.618 |
Synth | 3.958 |
Natural Product Likeliness | 2.16 |
NR-PPAR-gamma | 0.89 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.509 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.868 |
MDCK | 0.0000243 |
BBB | 0.41 |
PPB | 0.991602 |
VDSS | 1.165 |
FU | 0.0132069 |
CYP1A2-inh | 0.091 |
CYP1A2-sub | 0.551 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.13 |
CYP2c9-sub | 0.951 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.61 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.111 |
CL | 15.881 |
T12 | 0.196 |
hERG | 0.032 |
Ames | 0.016 |
ROA | 0.02 |
SkinSen | 0.837 |
Carcinogencity | 0.03 |
EI | 0.014 |
Respiratory | 0.93 |
NR-Aromatase | 0.023 |
Antiviral | No |
Prediction | 0.697588 |