Chemoinformaics analysis of Cycloethuliacoumarin


Molecular Weight 276.376 nRot 2
Heavy Atom Molecular Weight 252.184 nRig 25
Exact Molecular Weight 276.173 nRing 4
Solubility: LogS -6.487 nHRing 2
Solubility: LogP 7.453 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 46.799
nHD 1 BPOL 27.549
QED 0.421
Synth 4.879
Natural Product Likeliness 3.233
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.114
Pgp-sub 0
HIA 0.012
CACO-2 -4.915
MDCK 0.00000747
BBB 0.644
PPB 0.998885
VDSS 2.103
FU 0.0177997
CYP1A2-inh 0.019
CYP1A2-sub 0.443
CYP2c19-inh 0.058
CYP2c19-sub 0.967
CYP2c9-inh 0.071
CYP2c9-sub 0.156
CYP2d6-inh 0.109
CYP2d6-sub 0.639
CYP3a4-inh 0.165
CYP3a4-sub 0.651
CL 17.935
T12 0.009
hERG 0.01
Ames 0.027
ROA 0.356
SkinSen 0.044
Carcinogencity 0.031
EI 0.024
Respiratory 0.884
NR-Aromatase 0.726
Antiviral No
Prediction 0.63811