Chemoinformaics analysis of Coumarin Derivatives


Molecular Weight 326.348 nRot 5
Heavy Atom Molecular Weight 308.204 nRig 18
Exact Molecular Weight 326.115 nRing 3
Solubility: LogS -3.892 nHRing 2
Solubility: LogP 4.137 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 47.7423
nHD 0 BPOL 25.0017
QED 0.567
Synth 2.909
Natural Product Likeliness 0.892
NR-PPAR-gamma 0.501
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.697
HIA 0.006
CACO-2 -4.711
MDCK 0.0000174
BBB 0.012
PPB 0.928362
VDSS 0.822
FU 0.0421363
CYP1A2-inh 0.838
CYP1A2-sub 0.812
CYP2c19-inh 0.755
CYP2c19-sub 0.064
CYP2c9-inh 0.681
CYP2c9-sub 0.921
CYP2d6-inh 0.532
CYP2d6-sub 0.893
CYP3a4-inh 0.333
CYP3a4-sub 0.249
CL 11.526
T12 0.45
hERG 0.015
Ames 0.029
ROA 0.53
SkinSen 0.13
Carcinogencity 0.94
EI 0.023
Respiratory 0.039
NR-Aromatase 0.46
Antiviral Yes
Prediction 0.750913