Chemoinformaics analysis of TARAXASTEROL-ACETATE


Molecular Weight 468.766 nRot 1
Heavy Atom Molecular Weight 416.35 nRig 28
Exact Molecular Weight 468.397 nRing 5
Solubility: LogS -6.933 nHRing 0
Solubility: LogP 7.433 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 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 5
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 4.855
Natural Product Likeliness 3.129
NR-PPAR-gamma 0.036
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.449
Pgp-sub 0
HIA 0.009
CACO-2 -4.944
MDCK 0.00000912
BBB 0.604
PPB 0.99926
VDSS 1.288
FU 0.0230444
CYP1A2-inh 0.024
CYP1A2-sub 0.35
CYP2c19-inh 0.054
CYP2c19-sub 0.964
CYP2c9-inh 0.072
CYP2c9-sub 0.279
CYP2d6-inh 0.051
CYP2d6-sub 0.756
CYP3a4-inh 0.188
CYP3a4-sub 0.654
CL 6.128
T12 0.008
hERG 0.012
Ames 0.02
ROA 0.282
SkinSen 0.052
Carcinogencity 0.01
EI 0.129
Respiratory 0.663
NR-Aromatase 0.222
Antiviral No
Prediction 0.675623