Chemoinformaics analysis of Dicoumarin like dibothrioclinins I


Molecular Weight 336.299 nRot 2
Heavy Atom Molecular Weight 324.203 nRig 24
Exact Molecular Weight 336.063 nRing 4
Solubility: LogS -3.576 nHRing 2
Solubility: LogP 3.417 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 20
No. of Oxygen atom 6 No. of Arom Bond 22
nHA 6 APOL 44.5435
nHD 2 BPOL 17.2465
QED 0.584
Synth 2.615
Natural Product Likeliness 0.315
NR-PPAR-gamma 0.968
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.278
HIA 0.007
CACO-2 -4.898
MDCK 0.0000236
BBB 0.024
PPB 0.949173
VDSS 0.475
FU 0.0520928
CYP1A2-inh 0.491
CYP1A2-sub 0.218
CYP2c19-inh 0.026
CYP2c19-sub 0.061
CYP2c9-inh 0.44
CYP2c9-sub 0.845
CYP2d6-inh 0.11
CYP2d6-sub 0.134
CYP3a4-inh 0.017
CYP3a4-sub 0.12
CL 1.353
T12 0.72
hERG 0.002
Ames 0.073
ROA 0.959
SkinSen 0.683
Carcinogencity 0.823
EI 0.308
Respiratory 0.092
NR-Aromatase 0.793
Antiviral Yes
Prediction 0.722356