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

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Chemoinformaics analysis of Erybidine


Physiochemical Properties
Molecular Weight 343.423 nRot 3
Heavy Atom Molecular Weight 318.223 nRig 19
Exact Molecular Weight 343.178 nRing 3
Solubility: LogS -2.944 nHRing 1
Solubility: LogP 2.922 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 54.3778
nHD 1 BPOL 31.9982
Medicinal Chemistry Properties
QED 0.928
Synth 2.654
Natural Product Likeliness 0.41
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.244
Pgp-sub 0.584
HIA 0.004
CACO-2 -4.802
Distribution
MDCK 0.0000146
BBB 0.984
PPB 0.717498
VDSS 2.035
Metabolism
FU 0.14925
CYP1A2-inh 0.641
CYP1A2-sub 0.969
CYP2c19-inh 0.028
CYP2c19-sub 0.938
CYP2c9-inh 0.003
CYP2c9-sub 0.757
CYP2d6-inh 0.415
CYP2d6-sub 0.955
CYP3a4-inh 0.034
CYP3a4-sub 0.756
Excretion
CL 11.118
T12 0.721
Toxicity
hERG 0.805
Ames 0.234
ROA 0.261
SkinSen 0.71
Carcinogencity 0.038
EI 0.012
Respiratory 0.95
NR-Aromatase 0.486
Antiviral Prediction
Antiviral Yes
Prediction 0.63993
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