Chemoinformaics analysis of 6-alpha-Senecioylchapparin


Molecular Weight 478.538 nRot 2
Heavy Atom Molecular Weight 444.266 nRig 26
Exact Molecular Weight 478.22 nRing 5
Solubility: LogS -4.043 nHRing 2
Solubility: LogP 1.982 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 71.639
nHD 4 BPOL 41.053
QED 0.253
Synth 6.727
Natural Product Likeliness 3.589
NR-PPAR-gamma 0.466
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.619
Pgp-sub 0.998
HIA 0.984
CACO-2 -5.35
MDCK 0.0000969
BBB 0.876
PPB 0.599036
VDSS 1.319
FU 0.248184
CYP1A2-inh 0.006
CYP1A2-sub 0.152
CYP2c19-inh 0.011
CYP2c19-sub 0.561
CYP2c9-inh 0.012
CYP2c9-sub 0.099
CYP2d6-inh 0.007
CYP2d6-sub 0.163
CYP3a4-inh 0.124
CYP3a4-sub 0.253
CL 3.006
T12 0.075
hERG 0.004
Ames 0.017
ROA 0.262
SkinSen 0.024
Carcinogencity 0.015
EI 0.005
Respiratory 0.783
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.7614