Chemoinformaics analysis of 3,4-Dihydroaucubin


Molecular Weight 348.348 nRot 4
Heavy Atom Molecular Weight 324.156 nRig 16
Exact Molecular Weight 348.142 nRing 3
Solubility: LogS -0.21 nHRing 2
Solubility: LogP -2.306 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 48.271
nHD 6 BPOL 29.285
QED 0.294
Synth 4.788
Natural Product Likeliness 2.742
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.118
HIA 0.981
CACO-2 -5.476
MDCK 0.000421731
BBB 0.502
PPB 0.133749
VDSS 0.322
FU 0.683811
CYP1A2-inh 0.001
CYP1A2-sub 0.036
CYP2c19-inh 0.005
CYP2c19-sub 0.103
CYP2c9-inh 0
CYP2c9-sub 0.062
CYP2d6-inh 0.001
CYP2d6-sub 0.109
CYP3a4-inh 0.003
CYP3a4-sub 0.027
CL 1.427
T12 0.52
hERG 0.018
Ames 0.258
ROA 0.115
SkinSen 0.024
Carcinogencity 0.679
EI 0.009
Respiratory 0.021
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.853571