Chemoinformaics analysis of 2-chloro- (CAS) 2- Chloropropane
Molecular Weight | 92.569 | nRot | 0 |
Heavy Atom Molecular Weight | 83.497 | nRig | 0 |
Exact Molecular Weight | 92.0393 | nRing | 0 |
Solubility: LogS | -1.785 | nHRing | 0 |
Solubility: LogP | 1.929 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 14.8611 |
nHD | 0 | BPOL | 9.53886 |
QED | 0.401 |
Synth | 2.114 |
Natural Product Likeliness | -0.154 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.297 |
MDCK | 0.0000231 |
BBB | 0.988 |
PPB | 0.827941 |
VDSS | 1.963 |
FU | 0.37648 |
CYP1A2-inh | 0.746 |
CYP1A2-sub | 0.89 |
CYP2c19-inh | 0.176 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.487 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.555 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.324 |
CL | 9.617 |
T12 | 0.762 |
hERG | 0.014 |
Ames | 0.081 |
ROA | 0.237 |
SkinSen | 0.223 |
Carcinogencity | 0.62 |
EI | 0.994 |
Respiratory | 0.891 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.954861 |