Chemoinformaics analysis of 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-methylene-


Molecular Weight 150.221 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 8
Exact Molecular Weight 150.104 nRing 1
Solubility: LogS -2.408 nHRing 0
Solubility: LogP 2.462 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 25 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 14 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 26.8371
nHD 0 BPOL 14.9129
QED 0.518
Synth 3.328
Natural Product Likeliness 2.202
NR-PPAR-gamma 0.14
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.004
CACO-2 -4.495
MDCK 0.0000301
BBB 0.068
PPB 0.754822
VDSS 1.669
FU 0.378702
CYP1A2-inh 0.724
CYP1A2-sub 0.839
CYP2c19-inh 0.764
CYP2c19-sub 0.861
CYP2c9-inh 0.234
CYP2c9-sub 0.791
CYP2d6-inh 0.055
CYP2d6-sub 0.63
CYP3a4-inh 0.019
CYP3a4-sub 0.309
CL 7.966
T12 0.677
hERG 0.014
Ames 0.046
ROA 0.666
SkinSen 0.9
Carcinogencity 0.9
EI 0.751
Respiratory 0.907
NR-Aromatase 0.055
Antiviral No
Prediction 0.918482