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

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Chemoinformaics analysis of APIUMOSIDE


Physiochemical Properties
Molecular Weight 570.547 nRot 7
Heavy Atom Molecular Weight 540.307 nRig 30
Exact Molecular Weight 570.174 nRing 5
Solubility: LogS -3.564 nHRing 3
Solubility: LogP 2.458 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 12 No. of Arom Bond 17
nHA 12 APOL 78.0578
nHD 5 BPOL 40.5122
Medicinal Chemistry Properties
QED 0.156
Synth 4.632
Natural Product Likeliness 1.906
NR-PPAR-gamma 0.983
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.955
HIA 0.641
CACO-2 -5.819
Distribution
MDCK 0.00000996
BBB 0.066
PPB 0.969078
VDSS 0.637
Metabolism
FU 0.0414656
CYP1A2-inh 0.037
CYP1A2-sub 0.055
CYP2c19-inh 0.101
CYP2c19-sub 0.078
CYP2c9-inh 0.19
CYP2c9-sub 0.834
CYP2d6-inh 0.269
CYP2d6-sub 0.477
CYP3a4-inh 0.049
CYP3a4-sub 0.14
Excretion
CL 4.814
T12 0.538
Toxicity
hERG 0.194
Ames 0.207
ROA 0.116
SkinSen 0.505
Carcinogencity 0.634
EI 0.006
Respiratory 0.053
NR-Aromatase 0.898
Antiviral Prediction
Antiviral Yes
Prediction 0.803647
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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