Chemoinformaics analysis of 4,4,8-Trimethyl-non-7-en-2-one


Molecular Weight 182.307 nRot 5
Heavy Atom Molecular Weight 160.131 nRig 13
Exact Molecular Weight 182.167 nRing 0
Solubility: LogS -3.589 nHRing 0
Solubility: LogP 3.381 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 35.5114
nHD 0 BPOL 22.9386
QED 0.604
Synth 5.452
Natural Product Likeliness 2.666
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.006
CACO-2 -4.411
MDCK 0.0000216
BBB 0.267
PPB 0.925084
VDSS 0.945
FU 0.108897
CYP1A2-inh 0.22
CYP1A2-sub 0.631
CYP2c19-inh 0.552
CYP2c19-sub 0.901
CYP2c9-inh 0.353
CYP2c9-sub 0.409
CYP2d6-inh 0.015
CYP2d6-sub 0.803
CYP3a4-inh 0.292
CYP3a4-sub 0.388
CL 15.346
T12 0.099
hERG 0.011
Ames 0.007
ROA 0.109
SkinSen 0.148
Carcinogencity 0.322
EI 0.114
Respiratory 0.954
NR-Aromatase 0.55
Antiviral No
Prediction 0.626912