Chemoinformaics analysis of Oxo-3-Tirucalla-7,24-Diene


Molecular Weight 424.713 nRot 4
Heavy Atom Molecular Weight 376.329 nRig 22
Exact Molecular Weight 424.371 nRing 4
Solubility: LogS -6.848 nHRing 0
Solubility: LogP 7.968 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 82.9081
nHD 0 BPOL 49.0219
QED 0.413
Synth 4.552
Natural Product Likeliness 3.57
NR-PPAR-gamma 0.142
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.048
Pgp-sub 0
HIA 0.011
CACO-2 -4.891
MDCK 0.00000698
BBB 0.723
PPB 1.00214
VDSS 2.962
FU 0.0174872
CYP1A2-inh 0.052
CYP1A2-sub 0.522
CYP2c19-inh 0.122
CYP2c19-sub 0.975
CYP2c9-inh 0.185
CYP2c9-sub 0.727
CYP2d6-inh 0.076
CYP2d6-sub 0.575
CYP3a4-inh 0.405
CYP3a4-sub 0.637
CL 18.569
T12 0.017
hERG 0.007
Ames 0.009
ROA 0.152
SkinSen 0.017
Carcinogencity 0.12
EI 0.046
Respiratory 0.975
NR-Aromatase 0.444
Antiviral No
Prediction 0.565156