Chemoinformaics analysis of Benzene, 4-ethenyl-1,2-dimethyl-


Molecular Weight 132.206 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 132.094 nRing 1
Solubility: LogS -4.038 nHRing 0
Solubility: LogP 3.909 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
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 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 24.7015
nHD 0 BPOL 12.0385
QED 0.551
Synth 1.847
Natural Product Likeliness -0.297
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.012
Pgp-sub 0.032
HIA 0.003
CACO-2 -4.452
MDCK 0.0000236
BBB 0.953
PPB 0.89908
VDSS 1.21
FU 0.0903035
CYP1A2-inh 0.94
CYP1A2-sub 0.937
CYP2c19-inh 0.311
CYP2c19-sub 0.83
CYP2c9-inh 0.219
CYP2c9-sub 0.839
CYP2d6-inh 0.038
CYP2d6-sub 0.915
CYP3a4-inh 0.086
CYP3a4-sub 0.421
CL 10.7
T12 0.382
hERG 0.026
Ames 0.089
ROA 0.019
SkinSen 0.65
Carcinogencity 0.518
EI 0.995
Respiratory 0.072
NR-Aromatase 0.008
Antiviral No
Prediction 0.909835