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

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Chemoinformaics analysis of BRANDIOSIDE


Physiochemical Properties
Molecular Weight 812.771 nRot 13
Heavy Atom Molecular Weight 764.387 nRig 33
Exact Molecular Weight 812.274 nRing 5
Solubility: LogS -2.1 nHRing 3
Solubility: LogP -0.446 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 105 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 57 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 3
No. of Carbon atom 37 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 20 No. of Arom Bond 12
nHA 20 APOL 109.836
nHD 10 BPOL 63.7779
Medicinal Chemistry Properties
QED 0.062
Synth 5.446
Natural Product Likeliness 1.574
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.988
HIA 0.999
CACO-2 -6.525
Distribution
MDCK 0.00018703
BBB 0.188
PPB 0.880162
VDSS 0.233
Metabolism
FU 0.284995
CYP1A2-inh 0.001
CYP1A2-sub 0.012
CYP2c19-inh 0.017
CYP2c19-sub 0.052
CYP2c9-inh 0.001
CYP2c9-sub 0.268
CYP2d6-inh 0.012
CYP2d6-sub 0.129
CYP3a4-inh 0.02
CYP3a4-sub 0.021
Excretion
CL 0.318
T12 0.597
Toxicity
hERG 0.029
Ames 0.235
ROA 0.071
SkinSen 0.06
Carcinogencity 0.08
EI 0.003
Respiratory 0.009
NR-Aromatase 0.88
Antiviral Prediction
Antiviral Yes
Prediction 0.732717
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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