Chemoinformaics analysis of [(1R,7R,10R)-10,11,11-TRIMETHYL-4-TRICYCLO[5.3.1.01,5]UNDEC-4-ENYL]METHANOL
Molecular Weight | 220.356 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 220.183 | nRing | 3 |
Solubility: LogS | -3.816 | nHRing | 0 |
Solubility: LogP | 3.642 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 40 | 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 | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.67 |
Synth | 5.438 |
Natural Product Likeliness | 3.167 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.038 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.545 |
MDCK | 0.0000143 |
BBB | 0.728 |
PPB | 0.951424 |
VDSS | 2.029 |
FU | 0.035174 |
CYP1A2-inh | 0.11 |
CYP1A2-sub | 0.396 |
CYP2c19-inh | 0.105 |
CYP2c19-sub | 0.898 |
CYP2c9-inh | 0.169 |
CYP2c9-sub | 0.757 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.745 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.252 |
CL | 12.838 |
T12 | 0.135 |
hERG | 0.015 |
Ames | 0.009 |
ROA | 0.032 |
SkinSen | 0.117 |
Carcinogencity | 0.087 |
EI | 0.89 |
Respiratory | 0.951 |
NR-Aromatase | 0.225 |
Antiviral | Yes |
Prediction | 0.916931 |