Chemoinformaics analysis of Cholest-5-ene-3,16,22,26-tetrol


Molecular Weight 434.661 nRot 6
Heavy Atom Molecular Weight 388.293 nRig 20
Exact Molecular Weight 434.34 nRing 4
Solubility: LogS -4.662 nHRing 0
Solubility: LogP 3.827 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 77 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 78.9705
nHD 4 BPOL 46.1475
QED 0.47
Synth 4.852
Natural Product Likeliness 3.098
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.015
HIA 0.084
CACO-2 -4.831
MDCK 0.0000358
BBB 0.327
PPB 0.930759
VDSS 1.155
FU 0.034709
CYP1A2-inh 0.02
CYP1A2-sub 0.524
CYP2c19-inh 0.009
CYP2c19-sub 0.508
CYP2c9-inh 0.053
CYP2c9-sub 0.33
CYP2d6-inh 0
CYP2d6-sub 0.357
CYP3a4-inh 0.056
CYP3a4-sub 0.279
CL 17.991
T12 0.091
hERG 0.014
Ames 0.023
ROA 0.57
SkinSen 0.072
Carcinogencity 0.078
EI 0.008
Respiratory 0.159
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.695159