Chemoinformaics analysis of 1-Propene, 3,3,3-trifluoro-2-methyl-


Molecular Weight 110.078 nRot 0
Heavy Atom Molecular Weight 105.038 nRig 17
Exact Molecular Weight 110.034 nRing 0
Solubility: LogS -3.216 nHRing 0
Solubility: LogP 1.423 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 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 11.685
nHD 0 BPOL 8.35503
QED 0.701
Synth 3.447
Natural Product Likeliness 2.214
NR-PPAR-gamma 0.17
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.264
HIA 0.018
CACO-2 -4.935
MDCK 0.0000179
BBB 0.396
PPB 0.821638
VDSS 1.086
FU 0.180361
CYP1A2-inh 0.208
CYP1A2-sub 0.604
CYP2c19-inh 0.067
CYP2c19-sub 0.514
CYP2c9-inh 0.062
CYP2c9-sub 0.776
CYP2d6-inh 0.059
CYP2d6-sub 0.427
CYP3a4-inh 0.009
CYP3a4-sub 0.287
CL 8.876
T12 0.433
hERG 0.014
Ames 0.118
ROA 0.306
SkinSen 0.066
Carcinogencity 0.919
EI 0.011
Respiratory 0.075
NR-Aromatase 0.647
Antiviral No
Prediction 0.975309