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

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Chemoinformaics analysis of Evolitrine


Physiochemical Properties
Molecular Weight 229.235 nRot 2
Heavy Atom Molecular Weight 218.147 nRig 15
Exact Molecular Weight 229.074 nRing 3
Solubility: LogS -4.071 nHRing 2
Solubility: LogP 3.167 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 4 APOL 32.5507
nHD 0 BPOL 17.3833
Medicinal Chemistry Properties
QED 0.677
Synth 2.366
Natural Product Likeliness 0.591
NR-PPAR-gamma 0.557
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.746
Distribution
MDCK 0.0000287
BBB 0.409
PPB 0.901652
VDSS 0.504
Metabolism
FU 0.0633319
CYP1A2-inh 0.99
CYP1A2-sub 0.949
CYP2c19-inh 0.897
CYP2c19-sub 0.451
CYP2c9-inh 0.585
CYP2c9-sub 0.896
CYP2d6-inh 0.761
CYP2d6-sub 0.918
CYP3a4-inh 0.829
CYP3a4-sub 0.344
Excretion
CL 9.435
T12 0.303
Toxicity
hERG 0.113
Ames 0.792
ROA 0.529
SkinSen 0.348
Carcinogencity 0.747
EI 0.161
Respiratory 0.925
NR-Aromatase 0.588
Antiviral Prediction
Antiviral Yes
Prediction 0.688192
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A database of all the medicinal plants having PAN India presence.
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