Chemoinformaics analysis of 8-O-Acetylharpagide


Molecular Weight 406.384 nRot 4
Heavy Atom Molecular Weight 380.176 nRig 17
Exact Molecular Weight 406.148 nRing 3
Solubility: LogS -1.775 nHRing 2
Solubility: LogP -1.244 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 54 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 28 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 54.5486
nHD 6 BPOL 33.8954
QED 0.264
Synth 4.97
Natural Product Likeliness 3.144
NR-PPAR-gamma 0.002
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.946
HIA 0.748
CACO-2 -6.227
MDCK 0.000129137
BBB 0.175
PPB 0.198209
VDSS 0.361
FU 0.624941
CYP1A2-inh 0.005
CYP1A2-sub 0.36
CYP2c19-inh 0.008
CYP2c19-sub 0.136
CYP2c9-inh 0.001
CYP2c9-sub 0.042
CYP2d6-inh 0.002
CYP2d6-sub 0.086
CYP3a4-inh 0.03
CYP3a4-sub 0.031
CL 1.275
T12 0.721
hERG 0.043
Ames 0.069
ROA 0.065
SkinSen 0.156
Carcinogencity 0.957
EI 0.039
Respiratory 0.982
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.697674