Chemoinformaics analysis of 24-Ethyl-5alpha-cholest-7-en-3beta-ol


Molecular Weight 414.718 nRot 6
Heavy Atom Molecular Weight 364.318 nRig 18
Exact Molecular Weight 414.386 nRing 4
Solubility: LogS -2.982 nHRing 0
Solubility: LogP 4.125 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 80 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 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 82.5716
nHD 1 BPOL 50.1604
QED 0.465
Synth 3.494
Natural Product Likeliness 0.334
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.537
Pgp-sub 0.036
HIA 0.139
CACO-2 -4.92
MDCK 0.00000514
BBB 0.588
PPB 0.636233
VDSS 1.276
FU 0.511101
CYP1A2-inh 0.005
CYP1A2-sub 0.609
CYP2c19-inh 0.02
CYP2c19-sub 0.991
CYP2c9-inh 0
CYP2c9-sub 0.019
CYP2d6-inh 0.347
CYP2d6-sub 0.921
CYP3a4-inh 0.005
CYP3a4-sub 0.724
CL 6.586
T12 0.114
hERG 0.425
Ames 0.006
ROA 0.261
SkinSen 0.962
Carcinogencity 0.067
EI 0.036
Respiratory 0.926
NR-Aromatase 0.018
Antiviral No
Prediction 0.6863