Chemoinformaics analysis of 11-beta-acetoxygedunin


Molecular Weight 498.572 nRot 2
Heavy Atom Molecular Weight 464.3 nRig 31
Exact Molecular Weight 498.225 nRing 6
Solubility: LogS -4.596 nHRing 3
Solubility: LogP 3.327 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 70 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 8 No. of Arom Bond 5
nHA 8 APOL 75.847
nHD 1 BPOL 43.657
QED 0.486
Synth 5.777
Natural Product Likeliness 3.527
NR-PPAR-gamma 0.074
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0.259
HIA 0.015
CACO-2 -5.387
MDCK 0.0000141
BBB 0.854
PPB 0.819295
VDSS 1.947
FU 0.185851
CYP1A2-inh 0.011
CYP1A2-sub 0.119
CYP2c19-inh 0.05
CYP2c19-sub 0.388
CYP2c9-inh 0.331
CYP2c9-sub 0.024
CYP2d6-inh 0.034
CYP2d6-sub 0.04
CYP3a4-inh 0.863
CYP3a4-sub 0.658
CL 5.719
T12 0.274
hERG 0.063
Ames 0.058
ROA 0.868
SkinSen 0.195
Carcinogencity 0.36
EI 0.025
Respiratory 0.975
NR-Aromatase 0.327
Antiviral Yes
Prediction 0.842765