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

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Chemoinformaics analysis of Bauhiniastatin 1


Physiochemical Properties
Molecular Weight 284.267 nRot 1
Heavy Atom Molecular Weight 272.171 nRig 19
Exact Molecular Weight 284.068 nRing 3
Solubility: LogS -3.915 nHRing 1
Solubility: LogP 2.341 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 38.7315
nHD 1 BPOL 17.2465
Medicinal Chemistry Properties
QED 0.738
Synth 2.913
Natural Product Likeliness 1.211
NR-PPAR-gamma 0.249
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.106
HIA 0.006
CACO-2 -4.801
Distribution
MDCK 0.000018
BBB 0.026
PPB 0.886697
VDSS 0.462
Metabolism
FU 0.101598
CYP1A2-inh 0.918
CYP1A2-sub 0.95
CYP2c19-inh 0.454
CYP2c19-sub 0.284
CYP2c9-inh 0.359
CYP2c9-sub 0.806
CYP2d6-inh 0.247
CYP2d6-sub 0.323
CYP3a4-inh 0.173
CYP3a4-sub 0.569
Excretion
CL 1.93
T12 0.555
Toxicity
hERG 0.006
Ames 0.694
ROA 0.237
SkinSen 0.899
Carcinogencity 0.782
EI 0.932
Respiratory 0.124
NR-Aromatase 0.835
Antiviral Prediction
Antiviral Yes
Prediction 0.601901
OSADHI

A database of all the medicinal plants having PAN India presence.
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