Chemoinformaics analysis of 24-ETHYLCHOLEST-22-EN-3ALPHA-OL


Molecular Weight 414.718 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 414.386 nRing 4
Solubility: LogS -7 nHRing 0
Solubility: LogP 7.323 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 4
No. of Hydrogen atom 50 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 1 No. of Arom Bond 0
nHA 1 APOL 82.5716
nHD 1 BPOL 50.1604
QED 0.454
Synth 4.554
Natural Product Likeliness 2.509
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.074
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.775
MDCK 0.00000958
BBB 0.779
PPB 0.988739
VDSS 1.858
FU 0.0135789
CYP1A2-inh 0.042
CYP1A2-sub 0.627
CYP2c19-inh 0.069
CYP2c19-sub 0.952
CYP2c9-inh 0.091
CYP2c9-sub 0.152
CYP2d6-inh 0.006
CYP2d6-sub 0.698
CYP3a4-inh 0.252
CYP3a4-sub 0.792
CL 18.101
T12 0.019
hERG 0.033
Ames 0.025
ROA 0.033
SkinSen 0.169
Carcinogencity 0.011
EI 0.011
Respiratory 0.086
NR-Aromatase 0.003
Antiviral No
Prediction 0.6863