Chemoinformaics analysis of Androsta-1,4-diene-3,17-dione


Molecular Weight 284.399 nRot 0
Heavy Atom Molecular Weight 260.207 nRig 22
Exact Molecular Weight 284.178 nRing 4
Solubility: LogS -3.868 nHRing 0
Solubility: LogP 3.088 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 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 2 No. of Arom Bond 0
nHA 2 APOL 49.337
nHD 0 BPOL 25.813
QED 0.677
Synth 3.951
Natural Product Likeliness 2.568
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.976
Pgp-sub 0.015
HIA 0.005
CACO-2 -4.693
MDCK 0.0000297
BBB 0.159
PPB 0.920994
VDSS 1.302
FU 0.0507443
CYP1A2-inh 0.27
CYP1A2-sub 0.561
CYP2c19-inh 0.254
CYP2c19-sub 0.776
CYP2c9-inh 0.183
CYP2c9-sub 0.081
CYP2d6-inh 0.614
CYP2d6-sub 0.028
CYP3a4-inh 0.889
CYP3a4-sub 0.902
CL 18.356
T12 0.848
hERG 0.046
Ames 0.02
ROA 0.785
SkinSen 0.937
Carcinogencity 0.887
EI 0.239
Respiratory 0.984
NR-Aromatase 0.633
Antiviral No
Prediction 0.71637