Chemoinformaics analysis of 1-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one


Molecular Weight 218.34 nRot 3
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -5.191 nHRing 0
Solubility: LogP 4.648 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
QED 0.653
Synth 2.974
Natural Product Likeliness 1.513
NR-PPAR-gamma 0.031
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.865
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.631
MDCK 0.0000208
BBB 0.088
PPB 0.970424
VDSS 2.675
FU 0.0224647
CYP1A2-inh 0.864
CYP1A2-sub 0.942
CYP2c19-inh 0.881
CYP2c19-sub 0.881
CYP2c9-inh 0.776
CYP2c9-sub 0.761
CYP2d6-inh 0.937
CYP2d6-sub 0.554
CYP3a4-inh 0.693
CYP3a4-sub 0.338
CL 1.929
T12 0.233
hERG 0.037
Ames 0.06
ROA 0.103
SkinSen 0.916
Carcinogencity 0.702
EI 0.956
Respiratory 0.967
NR-Aromatase 0.206
Antiviral Yes
Prediction 0.918465