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Chemoinformaics analysis of 7-deoxyloganic-acid


Physiochemical Properties
Molecular Weight 296.278 nRot 2
Heavy Atom Molecular Weight 284.182 nRig 21
Exact Molecular Weight 296.068 nRing 4
Solubility: LogS -3.981 nHRing 1
Solubility: LogP 4.24 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 4 APOL 40.4015
nHD 1 BPOL 18.1145
Medicinal Chemistry Properties
QED 0.734
Synth 2.257
Natural Product Likeliness 0.52
NR-PPAR-gamma 0.808
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.786
Distribution
MDCK 0.000023
BBB 0.123
PPB 0.930404
VDSS 0.514
Metabolism
FU 0.0261518
CYP1A2-inh 0.862
CYP1A2-sub 0.465
CYP2c19-inh 0.129
CYP2c19-sub 0.096
CYP2c9-inh 0.49
CYP2c9-sub 0.338
CYP2d6-inh 0.801
CYP2d6-sub 0.165
CYP3a4-inh 0.353
CYP3a4-sub 0.06
Excretion
CL 8.177
T12 0.374
Toxicity
hERG 0.161
Ames 0.115
ROA 0.02
SkinSen 0.671
Carcinogencity 0.94
EI 0.792
Respiratory 0.942
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.723848
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