Chemoinformaics analysis of 24-ethyl-5alpha-cholesta-7


Molecular Weight 202.341 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 11
Exact Molecular Weight 202.172 nRing 2
Solubility: LogS -5.954 nHRing 0
Solubility: LogP 5.166 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 0 APOL 39.7194
nHD 0 BPOL 22.0706
QED 0.622
Synth 3.126
Natural Product Likeliness 1.021
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.502
Pgp-sub 0.004
HIA 0.004
CACO-2 -4.508
MDCK 0.0000141
BBB 0.562
PPB 0.978034
VDSS 2.946
FU 0.0282398
CYP1A2-inh 0.384
CYP1A2-sub 0.939
CYP2c19-inh 0.634
CYP2c19-sub 0.954
CYP2c9-inh 0.494
CYP2c9-sub 0.864
CYP2d6-inh 0.09
CYP2d6-sub 0.854
CYP3a4-inh 0.47
CYP3a4-sub 0.794
CL 7.286
T12 0.069
hERG 0.046
Ames 0.216
ROA 0.175
SkinSen 0.067
Carcinogencity 0.147
EI 0.669
Respiratory 0.112
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.805098