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

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Chemoinformaics analysis of Bilirubin


Physiochemical Properties
Molecular Weight 584.673 nRot 12
Heavy Atom Molecular Weight 548.385 nRig 28
Exact Molecular Weight 584.263 nRing 4
Solubility: LogS -2.755 nHRing 4
Solubility: LogP 6.058 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 10
No. of Oxygen atom 6 No. of Arom Bond 10
nHA 4 APOL 88.3265
nHD 6 BPOL 41.8675
Medicinal Chemistry Properties
QED 0.134
Synth 4.292
Natural Product Likeliness 0.441
NR-PPAR-gamma 0.276
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.012
CACO-2 -5.997
Distribution
MDCK 0.00000314
BBB 0.008
PPB 1.00025
VDSS 0.454
Metabolism
FU 0.0373564
CYP1A2-inh 0.618
CYP1A2-sub 0.663
CYP2c19-inh 0.023
CYP2c19-sub 0.043
CYP2c9-inh 0.021
CYP2c9-sub 0.994
CYP2d6-inh 0.209
CYP2d6-sub 0.85
CYP3a4-inh 0.062
CYP3a4-sub 0.072
Excretion
CL 1.147
T12 0.919
Toxicity
hERG 0.024
Ames 0.02
ROA 0.998
SkinSen 0.27
Carcinogencity 0.836
EI 0.014
Respiratory 0.974
NR-Aromatase 0.328
Antiviral Prediction
Antiviral Yes
Prediction 0.826641
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