Chemoinformaics analysis of 2-Cyclohexen-1-one, 3,6,6-trimethyl-


Molecular Weight 138.21 nRot 0
Heavy Atom Molecular Weight 124.098 nRig 25
Exact Molecular Weight 138.104 nRing 1
Solubility: LogS -3.292 nHRing 0
Solubility: LogP 3.04 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 1 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 9 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 25.1671
nHD 0 BPOL 14.9129
QED 0.657
Synth 3.32
Natural Product Likeliness 0.896
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.892
Pgp-sub 0.971
HIA 0.006
CACO-2 -5.042
MDCK 0.0000397
BBB 0.903
PPB 0.717151
VDSS 1.56
FU 0.204484
CYP1A2-inh 0.085
CYP1A2-sub 0.983
CYP2c19-inh 0.024
CYP2c19-sub 0.949
CYP2c9-inh 0.002
CYP2c9-sub 0.743
CYP2d6-inh 0.829
CYP2d6-sub 0.909
CYP3a4-inh 0.011
CYP3a4-sub 0.917
CL 9.017
T12 0.419
hERG 0.172
Ames 0.5
ROA 0.653
SkinSen 0.752
Carcinogencity 0.035
EI 0.012
Respiratory 0.952
NR-Aromatase 0.795
Antiviral No
Prediction 0.950797