Chemoinformaics analysis of 1,3,9-Trihydroxycoumestan


Molecular Weight 284.223 nRot 0
Heavy Atom Molecular Weight 276.159 nRig 21
Exact Molecular Weight 284.032 nRing 4
Solubility: LogS -3.83 nHRing 2
Solubility: LogP 3.026 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 17
No. of Oxygen atom 6 No. of Arom Bond 20
nHA 6 APOL 35.1963
nHD 3 BPOL 12.3657
QED 0.429
Synth 2.666
Natural Product Likeliness 1.408
NR-PPAR-gamma 0.951
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.965
HIA 0.04
CACO-2 -5.022
MDCK 0.00001
BBB 0.008
PPB 0.919929
VDSS 0.701
FU 0.12468
CYP1A2-inh 0.99
CYP1A2-sub 0.419
CYP2c19-inh 0.175
CYP2c19-sub 0.053
CYP2c9-inh 0.621
CYP2c9-sub 0.954
CYP2d6-inh 0.704
CYP2d6-sub 0.611
CYP3a4-inh 0.416
CYP3a4-sub 0.064
CL 8.408
T12 0.869
hERG 0.005
Ames 0.335
ROA 0.049
SkinSen 0.902
Carcinogencity 0.063
EI 0.942
Respiratory 0.131
NR-Aromatase 0.867
Antiviral Yes
Prediction 0.584111