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

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Chemoinformaics analysis of Ipecoside


Physiochemical Properties
Molecular Weight 565.572 nRot 7
Heavy Atom Molecular Weight 530.292 nRig 7
Exact Molecular Weight 565.216 nRing 4
Solubility: LogS -2.576 nHRing 3
Solubility: LogP 2.732 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 40 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 79.1518
nHD 6 BPOL 45.5022
Medicinal Chemistry Properties
QED 0.667
Synth 2.889
Natural Product Likeliness 1.42
NR-PPAR-gamma 0.229
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.01
HIA 0.006
CACO-2 -4.678
Distribution
MDCK 0.0000145
BBB 0.053
PPB 0.956462
VDSS 0.51
Metabolism
FU 0.0323141
CYP1A2-inh 0.952
CYP1A2-sub 0.769
CYP2c19-inh 0.172
CYP2c19-sub 0.064
CYP2c9-inh 0.601
CYP2c9-sub 0.859
CYP2d6-inh 0.812
CYP2d6-sub 0.328
CYP3a4-inh 0.734
CYP3a4-sub 0.199
Excretion
CL 13.241
T12 0.792
Toxicity
hERG 0.026
Ames 0.594
ROA 0.074
SkinSen 0.911
Carcinogencity 0.059
EI 0.948
Respiratory 0.475
NR-Aromatase 0.014
Antiviral Prediction
Antiviral Yes
Prediction 0.802283
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