Chemoinformaics analysis of Cholestan-3-one, Cyclic1,2 ethanediyl


Molecular Weight 430.717 nRot 5
Heavy Atom Molecular Weight 380.317 nRig 25
Exact Molecular Weight 430.381 nRing 5
Solubility: LogS -7.116 nHRing 1
Solubility: LogP 7.496 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 81 No. of Aliphatic Hetero Cycles 1
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 50 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 83.3736
nHD 0 BPOL 53.6324
QED 0.442
Synth 4.785
Natural Product Likeliness 1.739
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.312
Pgp-sub 0
HIA 0.001
CACO-2 -4.879
MDCK 0.000033
BBB 0.772
PPB 0.983025
VDSS 1.311
FU 0.00716314
CYP1A2-inh 0.042
CYP1A2-sub 0.441
CYP2c19-inh 0.088
CYP2c19-sub 0.932
CYP2c9-inh 0.102
CYP2c9-sub 0.298
CYP2d6-inh 0.001
CYP2d6-sub 0.153
CYP3a4-inh 0.169
CYP3a4-sub 0.399
CL 17.225
T12 0.018
hERG 0.197
Ames 0.03
ROA 0.027
SkinSen 0.96
Carcinogencity 0.021
EI 0.012
Respiratory 0.544
NR-Aromatase 0.222
Antiviral Yes
Prediction 0.555787