Chemoinformaics analysis of (3R,3AR,5AS,7AR,9S,11AS,13AS,13BR)-3A,5A,8,8,11A,13A-HEXAMETHYL-3-PROPAN-2-YL-1,2,3,4,5,6,7,7A,9,10,11,12,13,13B-TETRADECAHYDROCYCLOPENTA[A]CHRYSEN-9-OL
Molecular Weight | 426.729 | nRot | 1 |
Heavy Atom Molecular Weight | 376.329 | nRig | 43 |
Exact Molecular Weight | 426.386 | nRing | 5 |
Solubility: LogS | -4.546 | nHRing | 0 |
Solubility: LogP | 3.073 | 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 | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
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 | 0.194 |
Synth | 6.673 |
Natural Product Likeliness | 2.509 |
NR-PPAR-gamma | 0.06 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.982 |
HIA | 0.029 |
CACO-2 | -5.124 |
MDCK | 0.0000893 |
BBB | 0.019 |
PPB | 0.852489 |
VDSS | 0.72 |
FU | 0.0393666 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.84 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.92 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.02 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.222 |
CYP3a4-inh | 0.18 |
CYP3a4-sub | 0.883 |
CL | 15.916 |
T12 | 0.018 |
hERG | 0.382 |
Ames | 0.151 |
ROA | 0.997 |
SkinSen | 0.027 |
Carcinogencity | 0.043 |
EI | 0.003 |
Respiratory | 0.685 |
NR-Aromatase | 0.914 |
Antiviral | No |
Prediction | 0.709211 |