Chemoinformaics analysis of Bersaldegenin-3-Acetate


Molecular Weight 474.55 nRot 3
Heavy Atom Molecular Weight 440.278 nRig 29
Exact Molecular Weight 474.225 nRing 5
Solubility: LogS -3.086 nHRing 1
Solubility: LogP 0.587 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 8 APOL 72.507
nHD 3 BPOL 40.185
QED 0.448
Synth 5.055
Natural Product Likeliness 2.83
NR-PPAR-gamma 0.955
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.906
Pgp-sub 0.502
HIA 0.798
CACO-2 -5.016
MDCK 0.0000474
BBB 0.997
PPB 0.655192
VDSS 0.583
FU 0.30772
CYP1A2-inh 0.006
CYP1A2-sub 0.172
CYP2c19-inh 0.01
CYP2c19-sub 0.189
CYP2c9-inh 0.017
CYP2c9-sub 0.215
CYP2d6-inh 0.015
CYP2d6-sub 0.143
CYP3a4-inh 0.478
CYP3a4-sub 0.384
CL 4.671
T12 0.079
hERG 0.137
Ames 0.025
ROA 0.984
SkinSen 0.056
Carcinogencity 0.849
EI 0.007
Respiratory 0.718
NR-Aromatase 0.838
Antiviral Yes
Prediction 0.809857