Chemoinformaics analysis of ERGOSTEROL PEROXIDE


Molecular Weight 428.657 nRot 4
Heavy Atom Molecular Weight 384.305 nRig 24
Exact Molecular Weight 428.329 nRing 6
Solubility: LogS -6.512 nHRing 2
Solubility: LogP 6.012 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 28 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 78.5049
nHD 1 BPOL 45.8771
QED 0.412
Synth 6.715
Natural Product Likeliness 3.364
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.799
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.756
MDCK 0.0000289
BBB 0.374
PPB 0.988626
VDSS 1.457
FU 0.0152997
CYP1A2-inh 0.021
CYP1A2-sub 0.89
CYP2c19-inh 0.072
CYP2c19-sub 0.965
CYP2c9-inh 0.214
CYP2c9-sub 0.067
CYP2d6-inh 0.042
CYP2d6-sub 0.561
CYP3a4-inh 0.816
CYP3a4-sub 0.923
CL 15.865
T12 0.021
hERG 0.048
Ames 0.028
ROA 0.784
SkinSen 0.03
Carcinogencity 0.074
EI 0.014
Respiratory 0.974
NR-Aromatase 0.835
Antiviral Yes
Prediction 0.726286