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

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Chemoinformaics analysis of Balfourine


Physiochemical Properties
Molecular Weight 615.72 nRot 9
Heavy Atom Molecular Weight 570.36 nRig 31
Exact Molecular Weight 615.304 nRing 7
Solubility: LogS -3.773 nHRing 1
Solubility: LogP 1.661 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 89 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 44 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 4
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 1
No. of Carbon atom 33 No. of Saturated Rings 5
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 11 APOL 94.2357
nHD 3 BPOL 58.1383
Medicinal Chemistry Properties
QED 0.274
Synth 7.263
Natural Product Likeliness 2.348
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.993
Pgp-sub 0.991
HIA 0.059
CACO-2 -5.402
Distribution
MDCK 0.0000555
BBB 0.107
PPB 0.230683
VDSS 0.841
Metabolism
FU 0.507133
CYP1A2-inh 0.01
CYP1A2-sub 0.984
CYP2c19-inh 0.006
CYP2c19-sub 0.806
CYP2c9-inh 0.004
CYP2c9-sub 0.042
CYP2d6-inh 0.018
CYP2d6-sub 0.546
CYP3a4-inh 0.751
CYP3a4-sub 0.631
Excretion
CL 3.901
T12 0.559
Toxicity
hERG 0.884
Ames 0.015
ROA 0.842
SkinSen 0.101
Carcinogencity 0.018
EI 0.007
Respiratory 0.962
NR-Aromatase 0.711
Antiviral Prediction
Antiviral Yes
Prediction 0.901037
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A database of all the medicinal plants having PAN India presence.
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