Chemoinformaics analysis of BETA-DIHYDROPSEUDOIONONE


Molecular Weight 194.318 nRot 6
Heavy Atom Molecular Weight 172.142 nRig 3
Exact Molecular Weight 194.167 nRing 0
Solubility: LogS -3.907 nHRing 0
Solubility: LogP 4.447 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 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 13 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 37.1814
nHD 0 BPOL 22.9386
QED 0.583
Synth 2.564
Natural Product Likeliness 2.115
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.852
Pgp-sub 0.007
HIA 0.007
CACO-2 -4.542
MDCK 0.0000165
BBB 0.684
PPB 0.946223
VDSS 3.502
FU 0.0551934
CYP1A2-inh 0.847
CYP1A2-sub 0.404
CYP2c19-inh 0.385
CYP2c19-sub 0.781
CYP2c9-inh 0.231
CYP2c9-sub 0.934
CYP2d6-inh 0.026
CYP2d6-sub 0.381
CYP3a4-inh 0.077
CYP3a4-sub 0.186
CL 13.589
T12 0.545
hERG 0.018
Ames 0.002
ROA 0.01
SkinSen 0.905
Carcinogencity 0.427
EI 0.975
Respiratory 0.016
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.573906