Chemoinformaics analysis of 5-cholesten-3?-ol
Molecular Weight | 526.89 | nRot | 13 |
Heavy Atom Molecular Weight | 464.394 | nRig | 21 |
Exact Molecular Weight | 526.475 | nRing | 4 |
Solubility: LogS | -7.73 | nHRing | 0 |
Solubility: LogP | 10.249 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | 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 | 103.065 |
nHD | 0 | BPOL | 64.8028 |
QED | 0.135 |
Synth | 4.286 |
Natural Product Likeliness | 1.891 |
NR-PPAR-gamma | 0.152 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.066 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.78 |
MDCK | 0.00000927 |
BBB | 0.31 |
PPB | 0.975907 |
VDSS | 3.232 |
FU | 0.0122032 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.187 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.746 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.904 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.264 |
CYP3a4-sub | 0.22 |
CL | 8.639 |
T12 | 0.006 |
hERG | 0.088 |
Ames | 0.01 |
ROA | 0.008 |
SkinSen | 0.774 |
Carcinogencity | 0.045 |
EI | 0.009 |
Respiratory | 0.781 |
NR-Aromatase | 0.254 |
Antiviral | No |
Prediction | 0.525968 |