Chemoinformaics analysis of 24-nor-cholest-5,22E-dien-3beta-ol


Molecular Weight 370.621 nRot 3
Heavy Atom Molecular Weight 328.285 nRig 21
Exact Molecular Weight 370.324 nRing 4
Solubility: LogS -6.512 nHRing 0
Solubility: LogP 6.693 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 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 72.2273
nHD 1 BPOL 42.1347
QED 0.543
Synth 4.39
Natural Product Likeliness 2.88
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.826
Pgp-sub 0.825
HIA 0.007
CACO-2 -4.555
MDCK 0.0000176
BBB 0.244
PPB 0.923201
VDSS 1.287
FU 0.0197308
CYP1A2-inh 0.148
CYP1A2-sub 0.549
CYP2c19-inh 0.21
CYP2c19-sub 0.928
CYP2c9-inh 0.344
CYP2c9-sub 0.223
CYP2d6-inh 0.142
CYP2d6-sub 0.664
CYP3a4-inh 0.651
CYP3a4-sub 0.605
CL 4.036
T12 0.064
hERG 0.043
Ames 0.004
ROA 0.171
SkinSen 0.917
Carcinogencity 0.078
EI 0.47
Respiratory 0.693
NR-Aromatase 0.041
Antiviral No
Prediction 0.704444