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

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Chemoinformaics analysis of Baicalin


Physiochemical Properties
Molecular Weight 446.364 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 25
Exact Molecular Weight 446.085 nRing 4
Solubility: LogS -3.508 nHRing 2
Solubility: LogP 0.904 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 10 APOL 55.8943
nHD 6 BPOL 25.0017
Medicinal Chemistry Properties
QED 0.299
Synth 3.893
Natural Product Likeliness 1.719
NR-PPAR-gamma 0.967
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.326
HIA 0.793
CACO-2 -6.34
Distribution
MDCK 0.0000222
BBB 0.05
PPB 0.833596
VDSS 0.591
Metabolism
FU 0.113472
CYP1A2-inh 0.037
CYP1A2-sub 0.028
CYP2c19-inh 0.017
CYP2c19-sub 0.053
CYP2c9-inh 0.005
CYP2c9-sub 0.216
CYP2d6-inh 0.01
CYP2d6-sub 0.136
CYP3a4-inh 0.004
CYP3a4-sub 0.004
Excretion
CL 1
T12 0.855
Toxicity
hERG 0.016
Ames 0.02
ROA 0.081
SkinSen 0.068
Carcinogencity 0.137
EI 0.009
Respiratory 0.046
NR-Aromatase 0.643
Antiviral Prediction
Antiviral Yes
Prediction 0.840546
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