Chemoinformaics analysis of Anhydroscandenolide


Molecular Weight 274.272 nRot 0
Heavy Atom Molecular Weight 260.16 nRig 21
Exact Molecular Weight 274.084 nRing 4
Solubility: LogS -3.401 nHRing 3
Solubility: LogP 2.748 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 38.3951
nHD 0 BPOL 20.9889
QED 0.446
Synth 6.124
Natural Product Likeliness 2.324
NR-PPAR-gamma 0.169
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.022
Pgp-sub 0.001
HIA 0.011
CACO-2 -4.834
MDCK 0.0000171
BBB 0.079
PPB 0.864495
VDSS 0.978
FU 0.138071
CYP1A2-inh 0.173
CYP1A2-sub 0.481
CYP2c19-inh 0.029
CYP2c19-sub 0.619
CYP2c9-inh 0.075
CYP2c9-sub 0.025
CYP2d6-inh 0.007
CYP2d6-sub 0.117
CYP3a4-inh 0.141
CYP3a4-sub 0.25
CL 15.862
T12 0.406
hERG 0.004
Ames 0.399
ROA 0.93
SkinSen 0.731
Carcinogencity 0.923
EI 0.077
Respiratory 0.982
NR-Aromatase 0.744
Antiviral Yes
Prediction 0.803486