Chemoinformaics analysis of 4 – (2,6,6, - trimethyl – 1- cyclohexen – 3- buten – 2 – one


Molecular Weight 192.302 nRot 2
Heavy Atom Molecular Weight 172.142 nRig 8
Exact Molecular Weight 192.151 nRing 1
Solubility: LogS -3.816 nHRing 0
Solubility: LogP 3.535 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 35.8479
nHD 0 BPOL 20.9321
QED 0.61
Synth 2.719
Natural Product Likeliness 2.09
NR-PPAR-gamma 0.173
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.962
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.615
MDCK 0.0000233
BBB 0.107
PPB 0.938446
VDSS 2.526
FU 0.063162
CYP1A2-inh 0.446
CYP1A2-sub 0.869
CYP2c19-inh 0.365
CYP2c19-sub 0.922
CYP2c9-inh 0.083
CYP2c9-sub 0.798
CYP2d6-inh 0.301
CYP2d6-sub 0.871
CYP3a4-inh 0.027
CYP3a4-sub 0.586
CL 1.704
T12 0.611
hERG 0.029
Ames 0.089
ROA 0.497
SkinSen 0.805
Carcinogencity 0.815
EI 0.923
Respiratory 0.973
NR-Aromatase 0.24
Antiviral Yes
Prediction 0.54998