Chemoinformaics analysis of (4AS,8S,8AR)-4,4,8,8A-TETRAMETHYL-7-METHYLIDENE-2,3,4A,5,6,8-HEXAHYDRO-1H-NAPHTHALENE
Molecular Weight | 206.373 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 12 |
Exact Molecular Weight | 206.203 | nRing | 2 |
Solubility: LogS | -5.697 | nHRing | 0 |
Solubility: LogP | 5.182 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 42.3866 |
nHD | 0 | BPOL | 26.0834 |
QED | 0.499 |
Synth | 3.893 |
Natural Product Likeliness | 3.201 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.183 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.61 |
MDCK | 0.0000121 |
BBB | 0.774 |
PPB | 0.927794 |
VDSS | 1.211 |
FU | 0.065902 |
CYP1A2-inh | 0.247 |
CYP1A2-sub | 0.743 |
CYP2c19-inh | 0.265 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.34 |
CYP2c9-sub | 0.718 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.137 |
CYP3a4-sub | 0.277 |
CL | 7.531 |
T12 | 0.07 |
hERG | 0.004 |
Ames | 0.016 |
ROA | 0.066 |
SkinSen | 0.092 |
Carcinogencity | 0.032 |
EI | 0.943 |
Respiratory | 0.761 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.908998 |