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

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Chemoinformaics analysis of Poliumoside


Physiochemical Properties
Molecular Weight 770.734 nRot 12
Heavy Atom Molecular Weight 724.366 nRig 32
Exact Molecular Weight 770.263 nRing 5
Solubility: LogS -1.687 nHRing 3
Solubility: LogP -0.838 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 100 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 3
No. of Carbon atom 35 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 19 No. of Arom Bond 12
nHA 19 APOL 104.36
nHD 11 BPOL 59.1675
Medicinal Chemistry Properties
QED 0.062
Synth 5.356
Natural Product Likeliness 1.469
NR-PPAR-gamma 0.963
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.97
HIA 0.999
CACO-2 -6.495
Distribution
MDCK 0.000165365
BBB 0.182
PPB 0.920527
VDSS 0.178
Metabolism
FU 0.181977
CYP1A2-inh 0.001
CYP1A2-sub 0.012
CYP2c19-inh 0.018
CYP2c19-sub 0.053
CYP2c9-inh 0.001
CYP2c9-sub 0.557
CYP2d6-inh 0.003
CYP2d6-sub 0.161
CYP3a4-inh 0.009
CYP3a4-sub 0.007
Excretion
CL 0.311
T12 0.542
Toxicity
hERG 0.016
Ames 0.239
ROA 0.087
SkinSen 0.147
Carcinogencity 0.071
EI 0.004
Respiratory 0.01
NR-Aromatase 0.893
Antiviral Prediction
Antiviral Yes
Prediction 0.705873
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