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

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Chemoinformaics analysis of Erythraline


Physiochemical Properties
Molecular Weight 297.354 nRot 1
Heavy Atom Molecular Weight 278.202 nRig 24
Exact Molecular Weight 297.137 nRing 5
Solubility: LogS -3.492 nHRing 3
Solubility: LogP 2.804 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 46.2351
nHD 0 BPOL 25.9789
Medicinal Chemistry Properties
QED 0.796
Synth 4.573
Natural Product Likeliness 2.664
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.385
Pgp-sub 0.597
HIA 0.002
CACO-2 -4.883
Distribution
MDCK 0.0000296
BBB 0.997
PPB 0.801941
VDSS 2.671
Metabolism
FU 0.128713
CYP1A2-inh 0.342
CYP1A2-sub 0.568
CYP2c19-inh 0.359
CYP2c19-sub 0.911
CYP2c9-inh 0.5
CYP2c9-sub 0.601
CYP2d6-inh 0.931
CYP2d6-sub 0.42
CYP3a4-inh 0.949
CYP3a4-sub 0.934
Excretion
CL 17.464
T12 0.452
Toxicity
hERG 0.436
Ames 0.914
ROA 0.224
SkinSen 0.841
Carcinogencity 0.883
EI 0.01
Respiratory 0.877
NR-Aromatase 0.315
Antiviral Prediction
Antiviral Yes
Prediction 0.730737
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A database of all the medicinal plants having PAN India presence.
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