Chemoinformaics analysis of Hederagenin diacetate


Molecular Weight 556.784 nRot 4
Heavy Atom Molecular Weight 504.368 nRig 7
Exact Molecular Weight 556.376 nRing 5
Solubility: LogS -1.272 nHRing 0
Solubility: LogP 0.155 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 92 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 96.2652
nHD 1 BPOL 58.2428
QED 0.634
Synth 2.21
Natural Product Likeliness 0.015
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.942
HIA 0.039
CACO-2 -5.081
MDCK 0.000319988
BBB 0.993
PPB 0.257491
VDSS 0.836
FU 0.676421
CYP1A2-inh 0.078
CYP1A2-sub 0.103
CYP2c19-inh 0.035
CYP2c19-sub 0.274
CYP2c9-inh 0.012
CYP2c9-sub 0.217
CYP2d6-inh 0.008
CYP2d6-sub 0.284
CYP3a4-inh 0.006
CYP3a4-sub 0.221
CL 2.897
T12 0.379
hERG 0.028
Ames 0.017
ROA 0.013
SkinSen 0.174
Carcinogencity 0.015
EI 0.478
Respiratory 0.028
NR-Aromatase 0.004
Antiviral No
Prediction 0.559549