Chemoinformaics analysis of 19E-16-epi-Voacarpine


Molecular Weight 368.433 nRot 2
Heavy Atom Molecular Weight 344.241 nRig 24
Exact Molecular Weight 368.174 nRing 6
Solubility: LogS -3.39 nHRing 5
Solubility: LogP 2.287 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 3
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 4 No. of Arom Bond 10
nHA 5 APOL 56.481
nHD 3 BPOL 28.961
QED 0.555
Synth 5.671
Natural Product Likeliness 1.599
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.053
Pgp-sub 0.077
HIA 0.064
CACO-2 -4.746
MDCK 0.0000118
BBB 0.877
PPB 0.747382
VDSS 1.484
FU 0.284638
CYP1A2-inh 0.171
CYP1A2-sub 0.317
CYP2c19-inh 0.493
CYP2c19-sub 0.887
CYP2c9-inh 0.467
CYP2c9-sub 0.575
CYP2d6-inh 0.603
CYP2d6-sub 0.551
CYP3a4-inh 0.888
CYP3a4-sub 0.929
CL 9.918
T12 0.208
hERG 0.002
Ames 0.015
ROA 0.987
SkinSen 0.051
Carcinogencity 0.954
EI 0.01
Respiratory 0.974
NR-Aromatase 0.03
Antiviral Yes
Prediction 0.649262