Chemoinformaics analysis of 5-ALPHA-ANDROST-16-EN-3-ONE


Molecular Weight 272.432 nRot 0
Heavy Atom Molecular Weight 244.208 nRig 21
Exact Molecular Weight 272.214 nRing 4
Solubility: LogS -4.629 nHRing 0
Solubility: LogP 4.325 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 51.2022
nHD 0 BPOL 28.9578
QED 0.581
Synth 4.26
Natural Product Likeliness 2.736
NR-PPAR-gamma 0.828
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.171
Pgp-sub 0
HIA 0.005
CACO-2 -4.742
MDCK 0.0000142
BBB 0.876
PPB 0.956591
VDSS 1.172
FU 0.036013
CYP1A2-inh 0.179
CYP1A2-sub 0.622
CYP2c19-inh 0.168
CYP2c19-sub 0.906
CYP2c9-inh 0.286
CYP2c9-sub 0.617
CYP2d6-inh 0.036
CYP2d6-sub 0.885
CYP3a4-inh 0.332
CYP3a4-sub 0.333
CL 16.62
T12 0.204
hERG 0.044
Ames 0.013
ROA 0.025
SkinSen 0.242
Carcinogencity 0.086
EI 0.028
Respiratory 0.775
NR-Aromatase 0.453
Antiviral No
Prediction 0.693337