Chemoinformaics analysis of 2,3,4,5-Tetramethylhexa-1,4-diene


Molecular Weight 138.254 nRot 2
Heavy Atom Molecular Weight 120.11 nRig 2
Exact Molecular Weight 138.141 nRing 0
Solubility: LogS -3.963 nHRing 0
Solubility: LogP 4.2 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 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 18 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 28.7023
nHD 0 BPOL 18.0577
QED 0.512
Synth 3.706
Natural Product Likeliness 1.007
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.829
Pgp-sub 0.251
HIA 0.007
CACO-2 -4.543
MDCK 0.0000157
BBB 0.988
PPB 0.946598
VDSS 4.503
FU 0.0424449
CYP1A2-inh 0.659
CYP1A2-sub 0.772
CYP2c19-inh 0.125
CYP2c19-sub 0.928
CYP2c9-inh 0.08
CYP2c9-sub 0.392
CYP2d6-inh 0.037
CYP2d6-sub 0.372
CYP3a4-inh 0.045
CYP3a4-sub 0.371
CL 13.239
T12 0.209
hERG 0.014
Ames 0.007
ROA 0.013
SkinSen 0.05
Carcinogencity 0.098
EI 0.971
Respiratory 0.152
NR-Aromatase 0.003
Antiviral No
Prediction 0.936926