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

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Chemoinformaics analysis of Escholinine


Physiochemical Properties
Molecular Weight 266.337 nRot 1
Heavy Atom Molecular Weight 244.161 nRig 15
Exact Molecular Weight 266.152 nRing 2
Solubility: LogS -1.791 nHRing 1
Solubility: LogP 1.06 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 42.9274
nHD 2 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.558
Synth 4.731
Natural Product Likeliness 3.233
NR-PPAR-gamma 0.032
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.015
HIA 0.064
CACO-2 -4.565
Distribution
MDCK 0.000137137
BBB 0.447
PPB 0.51893
VDSS 1.058
Metabolism
FU 0.438276
CYP1A2-inh 0.059
CYP1A2-sub 0.173
CYP2c19-inh 0.018
CYP2c19-sub 0.373
CYP2c9-inh 0.009
CYP2c9-sub 0.285
CYP2d6-inh 0.003
CYP2d6-sub 0.202
CYP3a4-inh 0.091
CYP3a4-sub 0.254
Excretion
CL 7.113
T12 0.475
Toxicity
hERG 0.013
Ames 0.023
ROA 0.14
SkinSen 0.085
Carcinogencity 0.731
EI 0.048
Respiratory 0.346
NR-Aromatase 0.024
Antiviral Prediction
Antiviral Yes
Prediction 0.904966
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