Chemoinformaics analysis of RETUSIN-8-METHYL-ETHER


Molecular Weight 298.294 nRot 3
Heavy Atom Molecular Weight 284.182 nRig 18
Exact Molecular Weight 298.084 nRing 3
Solubility: LogS -4.008 nHRing 1
Solubility: LogP 3.09 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 41.7351
nHD 1 BPOL 20.1209
QED 0.804
Synth 2.165
Natural Product Likeliness 0.947
NR-PPAR-gamma 0.642
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.02
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.633
MDCK 0.0000252
BBB 0.063
PPB 0.937065
VDSS 0.438
FU 0.0621098
CYP1A2-inh 0.949
CYP1A2-sub 0.899
CYP2c19-inh 0.764
CYP2c19-sub 0.084
CYP2c9-inh 0.796
CYP2c9-sub 0.92
CYP2d6-inh 0.637
CYP2d6-sub 0.903
CYP3a4-inh 0.659
CYP3a4-sub 0.332
CL 5.067
T12 0.579
hERG 0.072
Ames 0.272
ROA 0.283
SkinSen 0.575
Carcinogencity 0.659
EI 0.549
Respiratory 0.536
NR-Aromatase 0.831
Antiviral Yes
Prediction 0.812642