Chemoinformaics analysis of 5alpha-Stigmastane-3,6-dione


Molecular Weight 428.701 nRot 6
Heavy Atom Molecular Weight 380.317 nRig 1
Exact Molecular Weight 428.365 nRing 4
Solubility: LogS -5.725 nHRing 0
Solubility: LogP 5.769 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 82.0401
nHD 0 BPOL 49.8899
QED 0.385
Synth 1.664
Natural Product Likeliness 0.301
NR-PPAR-gamma 0.054
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.27
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.637
MDCK 0.0000199
BBB 0.882
PPB 0.965746
VDSS 1.029
FU 0.0242307
CYP1A2-inh 0.926
CYP1A2-sub 0.362
CYP2c19-inh 0.616
CYP2c19-sub 0.252
CYP2c9-inh 0.391
CYP2c9-sub 0.927
CYP2d6-inh 0.061
CYP2d6-sub 0.091
CYP3a4-inh 0.38
CYP3a4-sub 0.094
CL 5.91
T12 0.483
hERG 0.138
Ames 0.006
ROA 0.031
SkinSen 0.946
Carcinogencity 0.095
EI 0.975
Respiratory 0.876
NR-Aromatase 0.023
Antiviral No
Prediction 0.691011