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

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Chemoinformaics analysis of (+)-Erytharbine


Physiochemical Properties
Molecular Weight 325.364 nRot 3
Heavy Atom Molecular Weight 306.212 nRig 21
Exact Molecular Weight 325.131 nRing 4
Solubility: LogS -3.99 nHRing 2
Solubility: LogP 2.349 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 5 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 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 48.7071
nHD 0 BPOL 26.8469
Medicinal Chemistry Properties
QED 0.857
Synth 4.321
Natural Product Likeliness 1.284
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.045
HIA 0.018
CACO-2 -4.935
Distribution
MDCK 0.000021
BBB 0.984
PPB 0.922827
VDSS 0.823
Metabolism
FU 0.076737
CYP1A2-inh 0.025
CYP1A2-sub 0.443
CYP2c19-inh 0.243
CYP2c19-sub 0.951
CYP2c9-inh 0.359
CYP2c9-sub 0.75
CYP2d6-inh 0.004
CYP2d6-sub 0.7
CYP3a4-inh 0.336
CYP3a4-sub 0.938
Excretion
CL 8.314
T12 0.772
Toxicity
hERG 0.003
Ames 0.059
ROA 0.322
SkinSen 0.702
Carcinogencity 0.859
EI 0.094
Respiratory 0.91
NR-Aromatase 0.08
Antiviral Prediction
Antiviral Yes
Prediction 0.728123
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