Chemoinformaics analysis of Isowigtheone hydrate


Molecular Weight 356.374 nRot 4
Heavy Atom Molecular Weight 336.214 nRig 18
Exact Molecular Weight 356.126 nRing 3
Solubility: LogS -3.542 nHRing 1
Solubility: LogP 3.092 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 51.5479
nHD 4 BPOL 22.6681
QED 0.571
Synth 2.714
Natural Product Likeliness 1.595
NR-PPAR-gamma 0.932
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.007
Pgp-sub 0.73
HIA 0.011
CACO-2 -4.786
MDCK 0.0000123
BBB 0.011
PPB 0.972328
VDSS 0.488
FU 0.0191947
CYP1A2-inh 0.941
CYP1A2-sub 0.44
CYP2c19-inh 0.503
CYP2c19-sub 0.05
CYP2c9-inh 0.756
CYP2c9-sub 0.914
CYP2d6-inh 0.786
CYP2d6-sub 0.632
CYP3a4-inh 0.472
CYP3a4-sub 0.112
CL 6.696
T12 0.874
hERG 0.038
Ames 0.197
ROA 0.187
SkinSen 0.919
Carcinogencity 0.078
EI 0.925
Respiratory 0.039
NR-Aromatase 0.871
Antiviral Yes
Prediction 0.878462