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

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Chemoinformaics analysis of PRATENSEIN


Physiochemical Properties
Molecular Weight 300.266 nRot 2
Heavy Atom Molecular Weight 288.17 nRig 18
Exact Molecular Weight 300.063 nRing 3
Solubility: LogS -3.574 nHRing 1
Solubility: LogP 2.435 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 39.5335
nHD 3 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.672
Synth 2.39
Natural Product Likeliness 1.372
NR-PPAR-gamma 0.886
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.959
HIA 0.01
CACO-2 -4.851
Distribution
MDCK 0.00000839
BBB 0.013
PPB 0.966957
VDSS 0.556
Metabolism
FU 0.0419802
CYP1A2-inh 0.972
CYP1A2-sub 0.825
CYP2c19-inh 0.473
CYP2c19-sub 0.052
CYP2c9-inh 0.723
CYP2c9-sub 0.91
CYP2d6-inh 0.821
CYP2d6-sub 0.811
CYP3a4-inh 0.699
CYP3a4-sub 0.113
Excretion
CL 7.753
T12 0.881
Toxicity
hERG 0.04
Ames 0.203
ROA 0.225
SkinSen 0.919
Carcinogencity 0.123
EI 0.939
Respiratory 0.196
NR-Aromatase 0.704
Antiviral Prediction
Antiviral Yes
Prediction 0.774723
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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