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

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Chemoinformaics analysis of (+)-erysonine


Physiochemical Properties
Molecular Weight 285.343 nRot 1
Heavy Atom Molecular Weight 266.191 nRig 20
Exact Molecular Weight 285.137 nRing 4
Solubility: LogS -1.757 nHRing 2
Solubility: LogP 1.113 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 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 17 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 44.5651
nHD 2 BPOL 22.5069
Medicinal Chemistry Properties
QED 0.825
Synth 4.505
Natural Product Likeliness 2.842
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.036
Pgp-sub 0.932
HIA 0.525
CACO-2 -4.823
Distribution
MDCK 0.0000219
BBB 0.993
PPB 0.580293
VDSS 3.536
Metabolism
FU 0.260091
CYP1A2-inh 0.038
CYP1A2-sub 0.496
CYP2c19-inh 0.091
CYP2c19-sub 0.904
CYP2c9-inh 0.274
CYP2c9-sub 0.865
CYP2d6-inh 0.099
CYP2d6-sub 0.667
CYP3a4-inh 0.387
CYP3a4-sub 0.93
Excretion
CL 16.747
T12 0.815
Toxicity
hERG 0.227
Ames 0.061
ROA 0.11
SkinSen 0.815
Carcinogencity 0.781
EI 0.012
Respiratory 0.881
NR-Aromatase 0.074
Antiviral Prediction
Antiviral Yes
Prediction 0.71067
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