Chemoinformaics analysis of Chrysanthenyl angelate


Molecular Weight 234.339 nRot 2
Heavy Atom Molecular Weight 212.163 nRig 10
Exact Molecular Weight 234.162 nRing 3
Solubility: LogS -4.566 nHRing 0
Solubility: LogP 4.15 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 41.3234
nHD 0 BPOL 24.6746
QED 0.415
Synth 4.748
Natural Product Likeliness 3.047
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.587
Pgp-sub 0.002
HIA 0.011
CACO-2 -4.434
MDCK 0.0000175
BBB 0.303
PPB 0.908299
VDSS 1.927
FU 0.0932019
CYP1A2-inh 0.344
CYP1A2-sub 0.639
CYP2c19-inh 0.765
CYP2c19-sub 0.854
CYP2c9-inh 0.763
CYP2c9-sub 0.495
CYP2d6-inh 0.421
CYP2d6-sub 0.304
CYP3a4-inh 0.585
CYP3a4-sub 0.381
CL 13.194
T12 0.104
hERG 0.012
Ames 0.007
ROA 0.244
SkinSen 0.201
Carcinogencity 0.043
EI 0.081
Respiratory 0.946
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.882584