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

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Chemoinformaics analysis of Erythynone


Physiochemical Properties
Molecular Weight 424.449 nRot 3
Heavy Atom Molecular Weight 400.257 nRig 27
Exact Molecular Weight 424.152 nRing 5
Solubility: LogS -4.296 nHRing 3
Solubility: LogP 4.443 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 61.697
nHD 0 BPOL 35.361
Medicinal Chemistry Properties
QED 0.737
Synth 3.761
Natural Product Likeliness 2.211
NR-PPAR-gamma 0.33
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0
HIA 0.011
CACO-2 -4.929
Distribution
MDCK 0.0000249
BBB 0.035
PPB 0.959852
VDSS 0.608
Metabolism
FU 0.0610538
CYP1A2-inh 0.09
CYP1A2-sub 0.822
CYP2c19-inh 0.6
CYP2c19-sub 0.891
CYP2c9-inh 0.76
CYP2c9-sub 0.885
CYP2d6-inh 0.856
CYP2d6-sub 0.822
CYP3a4-inh 0.938
CYP3a4-sub 0.877
Excretion
CL 3.668
T12 0.098
Toxicity
hERG 0.044
Ames 0.074
ROA 0.876
SkinSen 0.2
Carcinogencity 0.265
EI 0.019
Respiratory 0.784
NR-Aromatase 0.796
Antiviral Prediction
Antiviral Yes
Prediction 0.787059
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