Chemoinformaics analysis of 9,10-Dihydrophenanthrene
Molecular Weight | 180.25 | nRot | 0 |
Heavy Atom Molecular Weight | 168.154 | nRig | 1 |
Exact Molecular Weight | 180.094 | nRing | 3 |
Solubility: LogS | -3.753 | nHRing | 0 |
Solubility: LogP | 4.254 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 2 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 0 | No. of Arom Bond | 12 |
nHA | 0 | APOL | 31.3815 |
nHD | 0 | BPOL | 12.0385 |
QED | 0.429 |
Synth | 1.674 |
Natural Product Likeliness | 0.574 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.032 |
Pgp-sub | 0.003 |
HIA | 0.002 |
CACO-2 | -4.5 |
MDCK | 0.0000264 |
BBB | 0.973 |
PPB | 0.886242 |
VDSS | 1.025 |
FU | 0.171828 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.344 |
CYP2c19-inh | 0.698 |
CYP2c19-sub | 0.217 |
CYP2c9-inh | 0.422 |
CYP2c9-sub | 0.675 |
CYP2d6-inh | 0.065 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.117 |
CYP3a4-sub | 0.143 |
CL | 4.084 |
T12 | 0.5 |
hERG | 0.097 |
Ames | 0.007 |
ROA | 0.031 |
SkinSen | 0.926 |
Carcinogencity | 0.139 |
EI | 0.989 |
Respiratory | 0.349 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.600723 |