Chemoinformaics analysis of 1-ETHENYL-1,4-BIS(4-METHYLPENT-3-ENYL)CYCLOHEXANE


Molecular Weight 274.492 nRot 7
Heavy Atom Molecular Weight 240.22 nRig 18
Exact Molecular Weight 274.266 nRing 1
Solubility: LogS -3.869 nHRing 0
Solubility: LogP 3.099 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 56.071
nHD 0 BPOL 34.109
QED 0.677
Synth 2.441
Natural Product Likeliness 1.456
NR-PPAR-gamma 0.953
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.996
Pgp-sub 0.001
HIA 0.023
CACO-2 -4.996
MDCK 0.000014
BBB 0.005
PPB 0.933062
VDSS 0.714
FU 0.108145
CYP1A2-inh 0.942
CYP1A2-sub 0.887
CYP2c19-inh 0.334
CYP2c19-sub 0.06
CYP2c9-inh 0.769
CYP2c9-sub 0.85
CYP2d6-inh 0.435
CYP2d6-sub 0.324
CYP3a4-inh 0.365
CYP3a4-sub 0.144
CL 4.513
T12 0.798
hERG 0.019
Ames 0.704
ROA 0.152
SkinSen 0.626
Carcinogencity 0.126
EI 0.828
Respiratory 0.171
NR-Aromatase 0.926
Antiviral Yes
Prediction 0.730137