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

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Chemoinformaics analysis of ESERIDINE


Physiochemical Properties
Molecular Weight 291.351 nRot 1
Heavy Atom Molecular Weight 270.183 nRig 16
Exact Molecular Weight 291.158 nRing 3
Solubility: LogS -3.053 nHRing 2
Solubility: LogP 1.467 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 5 APOL 44.7587
nHD 1 BPOL 28.2573
Medicinal Chemistry Properties
QED 0.853
Synth 3.943
Natural Product Likeliness 1.173
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.705
HIA 0.807
CACO-2 -4.787
Distribution
MDCK 0.0000201
BBB 0.993
PPB 0.379417
VDSS 1.849
Metabolism
FU 0.79459
CYP1A2-inh 0.373
CYP1A2-sub 0.776
CYP2c19-inh 0.117
CYP2c19-sub 0.935
CYP2c9-inh 0.033
CYP2c9-sub 0.625
CYP2d6-inh 0.07
CYP2d6-sub 0.887
CYP3a4-inh 0.033
CYP3a4-sub 0.302
Excretion
CL 7.44
T12 0.518
Toxicity
hERG 0.077
Ames 0.857
ROA 0.962
SkinSen 0.488
Carcinogencity 0.934
EI 0.012
Respiratory 0.893
NR-Aromatase 0.139
Antiviral Prediction
Antiviral Yes
Prediction 0.879346
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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