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

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Chemoinformaics analysis of RIDDELLIINE


Physiochemical Properties
Molecular Weight 349.383 nRot 1
Heavy Atom Molecular Weight 326.199 nRig 23
Exact Molecular Weight 349.153 nRing 3
Solubility: LogS -2.304 nHRing 3
Solubility: LogP 1.171 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 7 APOL 51.3082
nHD 2 BPOL 29.9918
Medicinal Chemistry Properties
QED 0.393
Synth 5.126
Natural Product Likeliness 2.792
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.575
CACO-2 -4.89
Distribution
MDCK 0.0000837
BBB 0.568
PPB 0.393458
VDSS 0.741
Metabolism
FU 0.738966
CYP1A2-inh 0.037
CYP1A2-sub 0.098
CYP2c19-inh 0.031
CYP2c19-sub 0.52
CYP2c9-inh 0.018
CYP2c9-sub 0.081
CYP2d6-inh 0.013
CYP2d6-sub 0.234
CYP3a4-inh 0.098
CYP3a4-sub 0.526
Excretion
CL 4.224
T12 0.341
Toxicity
hERG 0.013
Ames 0.617
ROA 0.536
SkinSen 0.193
Carcinogencity 0.958
EI 0.013
Respiratory 0.871
NR-Aromatase 0.037
Antiviral Prediction
Antiviral Yes
Prediction 0.702016
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A database of all the medicinal plants having PAN India presence.
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