Chemoinformaics analysis of Z,Z-Farnesyl acetone


Molecular Weight 262.437 nRot 9
Heavy Atom Molecular Weight 232.197 nRig 4
Exact Molecular Weight 262.23 nRing 0
Solubility: LogS -5.379 nHRing 0
Solubility: LogP 6.697 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 50.8658
nHD 0 BPOL 30.9642
QED 0.482
Synth 2.754
Natural Product Likeliness 1.559
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.713
Pgp-sub 0.005
HIA 0.006
CACO-2 -4.612
MDCK 0.000013
BBB 0.24
PPB 0.918847
VDSS 5.569
FU 0.048812
CYP1A2-inh 0.874
CYP1A2-sub 0.185
CYP2c19-inh 0.434
CYP2c19-sub 0.504
CYP2c9-inh 0.646
CYP2c9-sub 0.952
CYP2d6-inh 0.053
CYP2d6-sub 0.215
CYP3a4-inh 0.294
CYP3a4-sub 0.163
CL 14.1
T12 0.207
hERG 0.021
Ames 0.001
ROA 0.005
SkinSen 0.948
Carcinogencity 0.433
EI 0.943
Respiratory 0.009
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.702823