Chemoinformaics analysis of 1,2-Dimethyl-3-vinyl-1,4-cyclohexadiene


Molecular Weight 134.222 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 134.11 nRing 1
Solubility: LogS -3.024 nHRing 0
Solubility: LogP 3.306 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 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 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 26.0351
nHD 0 BPOL 14.0449
QED 0.483
Synth 4.339
Natural Product Likeliness 1.586
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.368
MDCK 0.000028
BBB 0.46
PPB 0.930276
VDSS 2.624
FU 0.0519174
CYP1A2-inh 0.696
CYP1A2-sub 0.913
CYP2c19-inh 0.503
CYP2c19-sub 0.869
CYP2c9-inh 0.099
CYP2c9-sub 0.567
CYP2d6-inh 0.067
CYP2d6-sub 0.746
CYP3a4-inh 0.689
CYP3a4-sub 0.306
CL 9.093
T12 0.412
hERG 0.003
Ames 0.02
ROA 0.052
SkinSen 0.045
Carcinogencity 0.105
EI 0.588
Respiratory 0.102
NR-Aromatase 0.004
Antiviral No
Prediction 0.950161