Chemoinformaics analysis of Psi-Taraxasterol-Acetate


Molecular Weight 468.766 nRot 1
Heavy Atom Molecular Weight 416.35 nRig 27
Exact Molecular Weight 468.397 nRing 5
Solubility: LogS -6.929 nHRing 0
Solubility: LogP 7.794 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 89.7172
nHD 0 BPOL 54.7708
QED 0.284
Synth 4.81
Natural Product Likeliness 3.116
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.223
Pgp-sub 0
HIA 0.012
CACO-2 -4.926
MDCK 0.00000754
BBB 0.313
PPB 1.00345
VDSS 2.291
FU 0.020259
CYP1A2-inh 0.025
CYP1A2-sub 0.308
CYP2c19-inh 0.059
CYP2c19-sub 0.968
CYP2c9-inh 0.072
CYP2c9-sub 0.262
CYP2d6-inh 0.047
CYP2d6-sub 0.57
CYP3a4-inh 0.197
CYP3a4-sub 0.66
CL 12.39
T12 0.008
hERG 0.014
Ames 0.014
ROA 0.247
SkinSen 0.129
Carcinogencity 0.014
EI 0.057
Respiratory 0.599
NR-Aromatase 0.209
Antiviral No
Prediction 0.675563