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

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Chemoinformaics analysis of PIPEROL-A


Physiochemical Properties
Molecular Weight 344.407 nRot 6
Heavy Atom Molecular Weight 320.215 nRig 17
Exact Molecular Weight 344.162 nRing 3
Solubility: LogS -3.54 nHRing 0
Solubility: LogP 2.215 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 53.413
nHD 1 BPOL 30.153
Medicinal Chemistry Properties
QED 0.804
Synth 4.803
Natural Product Likeliness 1.275
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.766
Pgp-sub 0
HIA 0.029
CACO-2 -4.549
Distribution
MDCK 0.0000162
BBB 0.502
PPB 0.882954
VDSS 0.946
Metabolism
FU 0.0861344
CYP1A2-inh 0.037
CYP1A2-sub 0.939
CYP2c19-inh 0.133
CYP2c19-sub 0.902
CYP2c9-inh 0.12
CYP2c9-sub 0.626
CYP2d6-inh 0.211
CYP2d6-sub 0.87
CYP3a4-inh 0.941
CYP3a4-sub 0.801
Excretion
CL 9.32
T12 0.267
Toxicity
hERG 0.048
Ames 0.021
ROA 0.512
SkinSen 0.053
Carcinogencity 0.841
EI 0.017
Respiratory 0.876
NR-Aromatase 0.225
Antiviral Prediction
Antiviral No
Prediction 0.652201
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A database of all the medicinal plants having PAN India presence.
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