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

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Chemoinformaics analysis of Centaurein


Physiochemical Properties
Molecular Weight 522.459 nRot 7
Heavy Atom Molecular Weight 496.251 nRig 24
Exact Molecular Weight 522.137 nRing 4
Solubility: LogS -3.993 nHRing 2
Solubility: LogP 0.923 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 13 No. of Arom Bond 17
nHA 13 APOL 67.8426
nHD 6 BPOL 37.3674
Medicinal Chemistry Properties
QED 0.244
Synth 4.066
Natural Product Likeliness 1.898
NR-PPAR-gamma 0.751
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.646
Pgp-sub 0.877
HIA 0.216
CACO-2 -6.027
Distribution
MDCK 0.0000266
BBB 0.116
PPB 0.752866
VDSS 0.833
Metabolism
FU 0.263221
CYP1A2-inh 0.055
CYP1A2-sub 0.959
CYP2c19-inh 0.015
CYP2c19-sub 0.157
CYP2c9-inh 0.023
CYP2c9-sub 0.318
CYP2d6-inh 0.055
CYP2d6-sub 0.199
CYP3a4-inh 0.099
CYP3a4-sub 0.048
Excretion
CL 5.327
T12 0.865
Toxicity
hERG 0.29
Ames 0.679
ROA 0.018
SkinSen 0.102
Carcinogencity 0.026
EI 0.057
Respiratory 0.022
NR-Aromatase 0.781
Antiviral Prediction
Antiviral Yes
Prediction 0.92296
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A database of all the medicinal plants having PAN India presence.
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