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

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Chemoinformaics analysis of Baicalein


Physiochemical Properties
Molecular Weight 458.683 nRot 0
Heavy Atom Molecular Weight 412.315 nRig 29
Exact Molecular Weight 458.34 nRing 7
Solubility: LogS -5.102 nHRing 2
Solubility: LogP 5.594 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 29 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 82.3105
nHD 2 BPOL 47.8835
Medicinal Chemistry Properties
QED 0.355
Synth 6.734
Natural Product Likeliness 2.514
NR-PPAR-gamma 0.522
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.846
Pgp-sub 0
HIA 0.03
CACO-2 -5.066
Distribution
MDCK 0.0000235
BBB 0.417
PPB 0.97257
VDSS 1.515
Metabolism
FU 0.0399011
CYP1A2-inh 0.008
CYP1A2-sub 0.877
CYP2c19-inh 0.049
CYP2c19-sub 0.949
CYP2c9-inh 0.19
CYP2c9-sub 0.293
CYP2d6-inh 0.035
CYP2d6-sub 0.808
CYP3a4-inh 0.415
CYP3a4-sub 0.683
Excretion
CL 12.382
T12 0.022
Toxicity
hERG 0.032
Ames 0.026
ROA 0.747
SkinSen 0.067
Carcinogencity 0.079
EI 0.213
Respiratory 0.97
NR-Aromatase 0.895
Antiviral Prediction
Antiviral Yes
Prediction 0.565553
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