Chemoinformaics analysis of 2,2,5-Trimethyl-4-cyclohepten-1-one


Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -2.216 nHRing 0
Solubility: LogP 2.557 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 1 No. of Arom Bond 0
nHA 1 APOL 28.1707
nHD 0 BPOL 16.9193
QED 0.488
Synth 2.979
Natural Product Likeliness 2.295
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.065
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.482
MDCK 0.0000222
BBB 0.923
PPB 0.846029
VDSS 1.583
FU 0.250684
CYP1A2-inh 0.362
CYP1A2-sub 0.799
CYP2c19-inh 0.26
CYP2c19-sub 0.909
CYP2c9-inh 0.064
CYP2c9-sub 0.937
CYP2d6-inh 0.011
CYP2d6-sub 0.699
CYP3a4-inh 0.024
CYP3a4-sub 0.199
CL 9.239
T12 0.821
hERG 0.011
Ames 0.113
ROA 0.439
SkinSen 0.193
Carcinogencity 0.923
EI 0.909
Respiratory 0.726
NR-Aromatase 0.009
Antiviral No
Prediction 0.91233