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

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Chemoinformaics analysis of Ipecosidic acid


Physiochemical Properties
Molecular Weight 551.545 nRot 7
Heavy Atom Molecular Weight 518.281 nRig 26
Exact Molecular Weight 551.2 nRing 4
Solubility: LogS -1.507 nHRing 3
Solubility: LogP -0.062 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 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 11 APOL 76.1482
nHD 7 BPOL 41.7598
Medicinal Chemistry Properties
QED 0.169
Synth 4.963
Natural Product Likeliness 2.029
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.995
HIA 0.982
CACO-2 -6.403
Distribution
MDCK 0.0000369
BBB 0.17
PPB 0.691785
VDSS 0.322
Metabolism
FU 0.37206
CYP1A2-inh 0.013
CYP1A2-sub 0.026
CYP2c19-inh 0.021
CYP2c19-sub 0.048
CYP2c9-inh 0.019
CYP2c9-sub 0.172
CYP2d6-inh 0.011
CYP2d6-sub 0.112
CYP3a4-inh 0.02
CYP3a4-sub 0.039
Excretion
CL 1.409
T12 0.914
Toxicity
hERG 0.062
Ames 0.036
ROA 0.04
SkinSen 0.084
Carcinogencity 0.776
EI 0.012
Respiratory 0.764
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.807192
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A database of all the medicinal plants having PAN India presence.
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