Chemoinformaics analysis of Anthocephalusine A


Molecular Weight 578.571 nRot 7
Heavy Atom Molecular Weight 544.299 nRig 32
Exact Molecular Weight 578.211 nRing 6
Solubility: LogS -1.763 nHRing 5
Solubility: LogP -0.537 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 41 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 3
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 13 APOL 79.585
nHD 6 BPOL 46.805
QED 0.197
Synth 5.937
Natural Product Likeliness 1.806
NR-PPAR-gamma 0.005
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.279
HIA 0.952
CACO-2 -6.263
MDCK 0.0000888
BBB 0.447
PPB 0.247966
VDSS 0.372
FU 0.589483
CYP1A2-inh 0.003
CYP1A2-sub 0.074
CYP2c19-inh 0.019
CYP2c19-sub 0.814
CYP2c9-inh 0.001
CYP2c9-sub 0.099
CYP2d6-inh 0.003
CYP2d6-sub 0.172
CYP3a4-inh 0.016
CYP3a4-sub 0.796
CL 1.347
T12 0.189
hERG 0.139
Ames 0.322
ROA 0.937
SkinSen 0.024
Carcinogencity 0.921
EI 0.004
Respiratory 0.257
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.827295