Chemoinformaics analysis of 9,10-secocholesta-5,7,10(19)-triene-3,24,25-triol.


Molecular Weight 416.646 nRot 6
Heavy Atom Molecular Weight 372.294 nRig 19
Exact Molecular Weight 416.329 nRing 3
Solubility: LogS -4.197 nHRing 0
Solubility: LogP 4.123 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 74 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 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 3 No. of Arom Bond 0
nHA 3 APOL 76.8349
nHD 3 BPOL 44.1411
QED 0.52
Synth 4.585
Natural Product Likeliness 2.899
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.973
Pgp-sub 0.011
HIA 0.016
CACO-2 -4.762
MDCK 0.0000126
BBB 0.528
PPB 0.947932
VDSS 1.328
FU 0.0281495
CYP1A2-inh 0.061
CYP1A2-sub 0.341
CYP2c19-inh 0.066
CYP2c19-sub 0.792
CYP2c9-inh 0.211
CYP2c9-sub 0.201
CYP2d6-inh 0.01
CYP2d6-sub 0.341
CYP3a4-inh 0.043
CYP3a4-sub 0.623
CL 3.941
T12 0.12
hERG 0.062
Ames 0.036
ROA 0.154
SkinSen 0.874
Carcinogencity 0.051
EI 0.009
Respiratory 0.892
NR-Aromatase 0.008
Antiviral No
Prediction 0.636923