Chemoinformaics analysis of 3-METHYL-6-PROPAN-2-YLCYCLOHEX-2-EN-1-ONE


Molecular Weight 152.237 nRot 1
Heavy Atom Molecular Weight 136.109 nRig 23
Exact Molecular Weight 152.12 nRing 1
Solubility: LogS -5.239 nHRing 0
Solubility: LogP 4.516 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 0.805
Synth 3.18
Natural Product Likeliness 2.291
NR-PPAR-gamma 0.8
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0
HIA 0.005
CACO-2 -4.652
MDCK 0.0000128
BBB 0.248
PPB 0.980418
VDSS 0.582
FU 0.0141576
CYP1A2-inh 0.651
CYP1A2-sub 0.781
CYP2c19-inh 0.964
CYP2c19-sub 0.781
CYP2c9-inh 0.939
CYP2c9-sub 0.889
CYP2d6-inh 0.891
CYP2d6-sub 0.651
CYP3a4-inh 0.905
CYP3a4-sub 0.506
CL 3.207
T12 0.087
hERG 0.108
Ames 0.101
ROA 0.913
SkinSen 0.21
Carcinogencity 0.867
EI 0.071
Respiratory 0.939
NR-Aromatase 0.794
Antiviral No
Prediction 0.91333