Chemoinformaics analysis of cis-1,3-Dimethylcyclopentane
Molecular Weight | 98.189 | nRot | 0 |
Heavy Atom Molecular Weight | 84.077 | nRig | 5 |
Exact Molecular Weight | 98.1096 | nRing | 1 |
Solubility: LogS | -3.688 | nHRing | 0 |
Solubility: LogP | 3.394 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 21.0251 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.436 |
Synth | 2.603 |
Natural Product Likeliness | 0.312 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.335 |
MDCK | 0.0000259 |
BBB | 0.969 |
PPB | 0.83225 |
VDSS | 1.73 |
FU | 0.144451 |
CYP1A2-inh | 0.884 |
CYP1A2-sub | 0.755 |
CYP2c19-inh | 0.223 |
CYP2c19-sub | 0.863 |
CYP2c9-inh | 0.185 |
CYP2c9-sub | 0.844 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.287 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.194 |
CL | 12.931 |
T12 | 0.346 |
hERG | 0.015 |
Ames | 0.015 |
ROA | 0.025 |
SkinSen | 0.88 |
Carcinogencity | 0.311 |
EI | 0.988 |
Respiratory | 0.618 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.957164 |