Chemoinformaics analysis of tenacissoside A


Molecular Weight 955.101 nRot 13
Heavy Atom Molecular Weight 880.509 nRig 44
Exact Molecular Weight 954.482 nRing 8
Solubility: LogS -3.389 nHRing 4
Solubility: LogP 1.642 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 141 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 67 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 4
No. of Carbon atom 48 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 19 No. of Arom Bond 0
nHA 19 APOL 144.741
nHD 5 BPOL 95.9373
QED 0.076
Synth 7.303
Natural Product Likeliness 2.651
NR-PPAR-gamma 0.151
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.997
Pgp-sub 0.996
HIA 0.742
CACO-2 -5.402
MDCK 0.000214772
BBB 0.03
PPB 0.359801
VDSS 0.426
FU 0.179622
CYP1A2-inh 0
CYP1A2-sub 0.501
CYP2c19-inh 0.002
CYP2c19-sub 0.836
CYP2c9-inh 0.001
CYP2c9-sub 0.01
CYP2d6-inh 0.002
CYP2d6-sub 0.111
CYP3a4-inh 0.154
CYP3a4-sub 0.735
CL 2.317
T12 0.017
hERG 0.295
Ames 0.134
ROA 0.996
SkinSen 0.01
Carcinogencity 0.033
EI 0.002
Respiratory 0.669
NR-Aromatase 0.883
Antiviral Yes
Prediction 0.792404