Chemoinformaics analysis of 17beta(H),21beta(H)-HOP-22(29)-EN-3-ONE


Molecular Weight 424.713 nRot 1
Heavy Atom Molecular Weight 376.329 nRig 27
Exact Molecular Weight 424.371 nRing 5
Solubility: LogS -6.24 nHRing 0
Solubility: LogP 6.625 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 82.9081
nHD 0 BPOL 49.0219
QED 0.387
Synth 4.604
Natural Product Likeliness 2.581
NR-PPAR-gamma 0.034
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.257
Pgp-sub 0
HIA 0.004
CACO-2 -5.13
MDCK 0.0000101
BBB 0.102
PPB 0.954285
VDSS 1.275
FU 0.0180539
CYP1A2-inh 0.073
CYP1A2-sub 0.607
CYP2c19-inh 0.108
CYP2c19-sub 0.973
CYP2c9-inh 0.17
CYP2c9-sub 0.787
CYP2d6-inh 0.13
CYP2d6-sub 0.889
CYP3a4-inh 0.521
CYP3a4-sub 0.578
CL 5.711
T12 0.121
hERG 0.076
Ames 0.003
ROA 0.177
SkinSen 0.888
Carcinogencity 0.041
EI 0.817
Respiratory 0.962
NR-Aromatase 0.031
Antiviral No
Prediction 0.614707