OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of  Spilanthol


Physiochemical Properties
Molecular Weight 221.344 nRot 7
Heavy Atom Molecular Weight 198.16 nRig 4
Exact Molecular Weight 221.178 nRing 0
Solubility: LogS -2.726 nHRing 0
Solubility: LogP 3.218 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.6182
nHD 1 BPOL 24.5118
Medicinal Chemistry Properties
QED 0.519
Synth 2.927
Natural Product Likeliness 1.09
NR-PPAR-gamma 0.017
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.006
HIA 0.004
CACO-2 -4.39
Distribution
MDCK 0.0000337
BBB 0.653
PPB 0.916088
VDSS 1.153
Metabolism
FU 0.0796667
CYP1A2-inh 0.498
CYP1A2-sub 0.136
CYP2c19-inh 0.409
CYP2c19-sub 0.68
CYP2c9-inh 0.213
CYP2c9-sub 0.709
CYP2d6-inh 0.036
CYP2d6-sub 0.824
CYP3a4-inh 0.178
CYP3a4-sub 0.216
Excretion
CL 11.109
T12 0.847
Toxicity
hERG 0.027
Ames 0.34
ROA 0.075
SkinSen 0.972
Carcinogencity 0.768
EI 0.78
Respiratory 0.886
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.752427
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