Chemoinformaics analysis of Cycloheptanol, 2-chloro-, trans-
Molecular Weight | 148.633 | nRot | 0 |
Heavy Atom Molecular Weight | 135.529 | nRig | 34 |
Exact Molecular Weight | 148.065 | nRing | 1 |
Solubility: LogS | -3.823 | nHRing | 0 |
Solubility: LogP | 1.331 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | 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 | 23.3403 |
nHD | 1 | BPOL | 13.5517 |
QED | 0.149 |
Synth | 4.73 |
Natural Product Likeliness | 1.878 |
NR-PPAR-gamma | 0.892 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.021 |
Pgp-sub | 0 |
HIA | 0.986 |
CACO-2 | -6.943 |
MDCK | 0.00000394 |
BBB | 0.003 |
PPB | 0.822854 |
VDSS | 0.556 |
FU | 0.161092 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.269 |
CYP2c9-sub | 0.314 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.164 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.22 |
CL | 12.038 |
T12 | 0.689 |
hERG | 0.049 |
Ames | 0.12 |
ROA | 0.127 |
SkinSen | 0.976 |
Carcinogencity | 0.013 |
EI | 0.91 |
Respiratory | 0.016 |
NR-Aromatase | 0.59 |
Antiviral | No |
Prediction | 0.963533 |