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

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Chemoinformaics analysis of BALANITESIN


Physiochemical Properties
Molecular Weight 1283.42 nRot 17
Heavy Atom Molecular Weight 1184.63 nRig 60
Exact Molecular Weight 1282.62 nRing 11
Solubility: LogS -0.699 nHRing 7
Solubility: LogP -1.837 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 187 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 89 No. of Aromatic Carbocycles 0
nHetero 29 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 98 No. of Saturated Hetero Cycles 7
No. of Carbon atom 60 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 29 No. of Arom Bond 0
nHA 29 APOL 188.804
nHD 16 BPOL 120.882
Medicinal Chemistry Properties
QED 0.061
Synth 7.586
Natural Product Likeliness 1.921
NR-PPAR-gamma 0.308
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.556
Pgp-sub 0.061
HIA 1
CACO-2 -6.169
Distribution
MDCK 0.000707297
BBB 0.099
PPB 0.342906
VDSS -0.832
Metabolism
FU 0.11503
CYP1A2-inh 0
CYP1A2-sub 0.027
CYP2c19-inh 0
CYP2c19-sub 0.041
CYP2c9-inh 0
CYP2c9-sub 0.024
CYP2d6-inh 0
CYP2d6-sub 0.058
CYP3a4-inh 0.001
CYP3a4-sub 0.001
Excretion
CL -0.452
T12 0.015
Toxicity
hERG 0.008
Ames 0.054
ROA 0.942
SkinSen 0
Carcinogencity 0.043
EI 0.001
Respiratory 0.003
NR-Aromatase 0.595
Antiviral Prediction
Antiviral Yes
Prediction 0.878762
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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