Chemoinformaics analysis of Demethylzeylasterone


Molecular Weight 496.6 nRot 2
Heavy Atom Molecular Weight 460.312 nRig 29
Exact Molecular Weight 496.246 nRing 5
Solubility: LogS -3.419 nHRing 0
Solubility: LogP 4.539 No. of Aliphatic Rings 4
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 5 APOL 78.0485
nHD 4 BPOL 38.7195
QED 0.388
Synth 4.782
Natural Product Likeliness 2.864
NR-PPAR-gamma 0.764
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0.051
HIA 0.023
CACO-2 -5.996
MDCK 0.000008
BBB 0.086
PPB 0.983879
VDSS 0.364
FU 0.054241
CYP1A2-inh 0.005
CYP1A2-sub 0.929
CYP2c19-inh 0.011
CYP2c19-sub 0.077
CYP2c9-inh 0.098
CYP2c9-sub 0.045
CYP2d6-inh 0.008
CYP2d6-sub 0.053
CYP3a4-inh 0.1
CYP3a4-sub 0.122
CL 0.535
T12 0.78
hERG 0.019
Ames 0.224
ROA 0.035
SkinSen 0.062
Carcinogencity 0.579
EI 0.038
Respiratory 0.929
NR-Aromatase 0.771
Antiviral Yes
Prediction 0.83547