Chemoinformaics analysis of  Cyclovirobuxine-D


Molecular Weight 402.667 nRot 3
Heavy Atom Molecular Weight 356.299 nRig 22
Exact Molecular Weight 402.361 nRing 5
Solubility: LogS -2.699 nHRing 0
Solubility: LogP 3.903 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 5
Atoms Count 75 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 3 APOL 77.0945
nHD 3 BPOL 47.2875
QED 0.647
Synth 5.757
Natural Product Likeliness 3.117
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.32
CACO-2 -5.31
MDCK 0.00000966
BBB 0.151
PPB 0.537434
VDSS 0.717
FU 0.493597
CYP1A2-inh 0.007
CYP1A2-sub 0.282
CYP2c19-inh 0.027
CYP2c19-sub 0.954
CYP2c9-inh 0.038
CYP2c9-sub 0.101
CYP2d6-inh 0.353
CYP2d6-sub 0.901
CYP3a4-inh 0.624
CYP3a4-sub 0.779
CL 9.274
T12 0.023
hERG 0.083
Ames 0.012
ROA 0.298
SkinSen 0.215
Carcinogencity 0.021
EI 0.003
Respiratory 0.969
NR-Aromatase 0.003
Antiviral No
Prediction 0.701679