Chemoinformaics analysis of Thevetioside B


Molecular Weight 957.032 nRot 12
Heavy Atom Molecular Weight 892.52 nRig 5
Exact Molecular Weight 956.404 nRing 8
Solubility: LogS 0.227 nHRing 4
Solubility: LogP -1.903 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 132 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 68 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 3
No. of Carbon atom 49 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 19 No. of Arom Bond 5
nHA 19 APOL 139.743
nHD 1 BPOL 89.3773
QED 0.443
Synth 3.621
Natural Product Likeliness 3.008
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.027
HIA 0.707
CACO-2 -5.197
MDCK 0.00098007
BBB 0.385
PPB 0.102683
VDSS 0.681
FU 0.853715
CYP1A2-inh 0.009
CYP1A2-sub 0.104
CYP2c19-inh 0.01
CYP2c19-sub 0.635
CYP2c9-inh 0.002
CYP2c9-sub 0.076
CYP2d6-inh 0.003
CYP2d6-sub 0.192
CYP3a4-inh 0.006
CYP3a4-sub 0.054
CL 2.05
T12 0.692
hERG 0.03
Ames 0.423
ROA 0.205
SkinSen 0.112
Carcinogencity 0.026
EI 0.073
Respiratory 0.025
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.83219