Chemoinformaics analysis of (3R,3AS,5AS,5BS,7AR,9S,11AS,13AR,13BS)-3A,5A,8,8,11A,13A-HEXAMETHYL-3-PROPAN-2-YL-1,2,3,4,5,5B,6,7,7A,9,10,11,13,13B-TETRADECAHYDROCYCLOPENTA[A]CHRYSEN-9-OL
Molecular Weight | 426.729 | nRot | 1 |
Heavy Atom Molecular Weight | 376.329 | nRig | 28 |
Exact Molecular Weight | 426.386 | nRing | 5 |
Solubility: LogS | -3.924 | nHRing | 0 |
Solubility: LogP | 2.44 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 84.2417 |
nHD | 1 | BPOL | 50.1604 |
QED | 0.407 |
Synth | 5.015 |
Natural Product Likeliness | 2.233 |
NR-PPAR-gamma | 0.578 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.987 |
Pgp-sub | 0.046 |
HIA | 0.471 |
CACO-2 | -4.969 |
MDCK | 0.0000191 |
BBB | 0.992 |
PPB | 0.915884 |
VDSS | 1.333 |
FU | 0.0406326 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.827 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.78 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.207 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.219 |
CYP3a4-inh | 0.219 |
CYP3a4-sub | 0.587 |
CL | 7.398 |
T12 | 0.079 |
hERG | 0.21 |
Ames | 0.051 |
ROA | 0.198 |
SkinSen | 0.856 |
Carcinogencity | 0.165 |
EI | 0.009 |
Respiratory | 0.967 |
NR-Aromatase | 0.935 |
Antiviral | No |
Prediction | 0.725068 |