Chemoinformaics analysis of (E)-10-Hydroxy-4,10-dimethyl-4,11-dodecadien-2-one


Molecular Weight 224.344 nRot 8
Heavy Atom Molecular Weight 200.152 nRig 3
Exact Molecular Weight 224.178 nRing 0
Solubility: LogS -2.492 nHRing 0
Solubility: LogP 2.808 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 40.987
nHD 1 BPOL 24.945
QED 0.507
Synth 3.455
Natural Product Likeliness 2.585
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.454
Pgp-sub 0.005
HIA 0.008
CACO-2 -4.505
MDCK 0.0000243
BBB 0.953
PPB 0.853679
VDSS 0.954
FU 0.221217
CYP1A2-inh 0.052
CYP1A2-sub 0.276
CYP2c19-inh 0.446
CYP2c19-sub 0.837
CYP2c9-inh 0.153
CYP2c9-sub 0.809
CYP2d6-inh 0.03
CYP2d6-sub 0.117
CYP3a4-inh 0.699
CYP3a4-sub 0.275
CL 7.579
T12 0.754
hERG 0.011
Ames 0.009
ROA 0.027
SkinSen 0.946
Carcinogencity 0.425
EI 0.985
Respiratory 0.71
NR-Aromatase 0.066
Antiviral Yes
Prediction 0.777152