Chemoinformaics analysis of (1R,4S,4AR,8AS)-1,6-DIMETHYL-4-PROPAN-2-YL-3,4,4A,7,8,8A-HEXAHYDRO-2H-NAPHTHALEN-1-OL
Molecular Weight | 222.372 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 37 |
Exact Molecular Weight | 222.198 | nRing | 2 |
Solubility: LogS | -4.002 | nHRing | 0 |
Solubility: LogP | 4.267 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.283 |
Synth | 5.612 |
Natural Product Likeliness | 0.633 |
NR-PPAR-gamma | 0.216 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.01 |
HIA | 0.046 |
CACO-2 | -5.612 |
MDCK | 0.000028 |
BBB | 0.042 |
PPB | 0.957561 |
VDSS | 0.944 |
FU | 0.0117957 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.823 |
CYP2c19-sub | 0.875 |
CYP2c9-inh | 0.941 |
CYP2c9-sub | 0.484 |
CYP2d6-inh | 0.531 |
CYP2d6-sub | 0.641 |
CYP3a4-inh | 0.98 |
CYP3a4-sub | 0.867 |
CL | 4.852 |
T12 | 0.685 |
hERG | 0.81 |
Ames | 0.126 |
ROA | 0.69 |
SkinSen | 0.033 |
Carcinogencity | 0.057 |
EI | 0.003 |
Respiratory | 0.085 |
NR-Aromatase | 0.161 |
Antiviral | Yes |
Prediction | 0.870103 |