Chemoinformaics analysis of  Cycloprotobuxine-D


Molecular Weight 386.668 nRot 3
Heavy Atom Molecular Weight 340.3 nRig 22
Exact Molecular Weight 386.366 nRing 5
Solubility: LogS -4.161 nHRing 0
Solubility: LogP 4.836 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 5
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 2 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 0 No. of Arom Bond 0
nHA 2 APOL 76.2925
nHD 2 BPOL 47.2875
QED 0.657
Synth 5.58
Natural Product Likeliness 2.979
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.025
Pgp-sub 0
HIA 0.2
CACO-2 -5.294
MDCK 0.00000879
BBB 0.196
PPB 0.705997
VDSS 0.892
FU 0.225684
CYP1A2-inh 0.013
CYP1A2-sub 0.419
CYP2c19-inh 0.051
CYP2c19-sub 0.967
CYP2c9-inh 0.065
CYP2c9-sub 0.096
CYP2d6-inh 0.651
CYP2d6-sub 0.919
CYP3a4-inh 0.599
CYP3a4-sub 0.806
CL 10.717
T12 0.018
hERG 0.11
Ames 0.009
ROA 0.259
SkinSen 0.227
Carcinogencity 0.019
EI 0.004
Respiratory 0.962
NR-Aromatase 0.003
Antiviral No
Prediction 0.763687