Chemoinformaics analysis of epi-zanthocadinanine B


Molecular Weight 583.769 nRot 6
Heavy Atom Molecular Weight 538.409 nRig 36
Exact Molecular Weight 583.33 nRing 7
Solubility: LogS -7.381 nHRing 2
Solubility: LogP 7.552 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 88 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 3
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 6 APOL 96.9057
nHD 0 BPOL 55.5343
QED 0.271
Synth 4.653
Natural Product Likeliness 1.866
NR-PPAR-gamma 0.006
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.95
HIA 0.002
CACO-2 -4.933
MDCK 0.0000185
BBB 0.02
PPB 0.947291
VDSS 2.069
FU 0.00471543
CYP1A2-inh 0.121
CYP1A2-sub 0.934
CYP2c19-inh 0.807
CYP2c19-sub 0.941
CYP2c9-inh 0.306
CYP2c9-sub 0.919
CYP2d6-inh 0.312
CYP2d6-sub 0.931
CYP3a4-inh 0.819
CYP3a4-sub 0.924
CL 11.395
T12 0.014
hERG 0.232
Ames 0.105
ROA 0.232
SkinSen 0.243
Carcinogencity 0.408
EI 0.006
Respiratory 0.589
NR-Aromatase 0.88
Antiviral Yes
Prediction 0.923569