Chemoinformaics analysis of 3,5,5-Trimethylcyclohex-3-en-1-one


Molecular Weight 138.21 nRot 0
Heavy Atom Molecular Weight 124.098 nRig 7
Exact Molecular Weight 138.104 nRing 1
Solubility: LogS -1.129 nHRing 0
Solubility: LogP 1.546 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 0.502
Synth 2.737
Natural Product Likeliness 1.293
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.047
Pgp-sub 0
HIA 0.006
CACO-2 -4.563
MDCK 0.0000301
BBB 0.959
PPB 0.694068
VDSS 0.73
FU 0.479419
CYP1A2-inh 0.145
CYP1A2-sub 0.751
CYP2c19-inh 0.801
CYP2c19-sub 0.895
CYP2c9-inh 0.276
CYP2c9-sub 0.902
CYP2d6-inh 0.017
CYP2d6-sub 0.866
CYP3a4-inh 0.018
CYP3a4-sub 0.292
CL 6.648
T12 0.795
hERG 0.013
Ames 0.013
ROA 0.06
SkinSen 0.908
Carcinogencity 0.861
EI 0.947
Respiratory 0.544
NR-Aromatase 0.01
Antiviral No
Prediction 0.953797