Chemoinformaics analysis of (3R,4AR,6AS,10R,10AS,10BR)-3-ETHENYL-3,4A,7,7,10A-PENTAMETHYL-2,5,6,6A,8,9,10,10B-OCTAHYDRO-1H-BENZO[F]CHROMEN-10-OL
Molecular Weight | 306.49 | nRot | 1 |
Heavy Atom Molecular Weight | 272.218 | nRig | 24 |
Exact Molecular Weight | 306.256 | nRing | 3 |
Solubility: LogS | -2.66 | nHRing | 1 |
Solubility: LogP | 2.807 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | 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 | 57.675 |
nHD | 1 | BPOL | 35.845 |
QED | 0.647 |
Synth | 5.27 |
Natural Product Likeliness | 1.731 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.082 |
HIA | 0.006 |
CACO-2 | -4.658 |
MDCK | 0.0000233 |
BBB | 0.753 |
PPB | 0.769117 |
VDSS | 1.741 |
FU | 0.137613 |
CYP1A2-inh | 0.315 |
CYP1A2-sub | 0.745 |
CYP2c19-inh | 0.132 |
CYP2c19-sub | 0.319 |
CYP2c9-inh | 0.072 |
CYP2c9-sub | 0.904 |
CYP2d6-inh | 0.491 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.743 |
CYP3a4-sub | 0.857 |
CL | 9.553 |
T12 | 0.221 |
hERG | 0.006 |
Ames | 0.463 |
ROA | 0.899 |
SkinSen | 0.464 |
Carcinogencity | 0.944 |
EI | 0.014 |
Respiratory | 0.981 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.533421 |