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

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Chemoinformaics analysis of BICUCULLINE


Physiochemical Properties
Molecular Weight 367.357 nRot 1
Heavy Atom Molecular Weight 350.221 nRig 30
Exact Molecular Weight 367.106 nRing 6
Solubility: LogS -4.606 nHRing 4
Solubility: LogP 2.756 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 50.6475
nHD 0 BPOL 28.3125
Medicinal Chemistry Properties
QED 0.718
Synth 3.599
Natural Product Likeliness 1.415
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.041
Pgp-sub 0.002
HIA 0.001
CACO-2 -4.994
Distribution
MDCK 0.0000502
BBB 0.956
PPB 0.93599
VDSS 2.203
Metabolism
FU 0.0276844
CYP1A2-inh 0.911
CYP1A2-sub 0.623
CYP2c19-inh 0.971
CYP2c19-sub 0.807
CYP2c9-inh 0.724
CYP2c9-sub 0.845
CYP2d6-inh 0.977
CYP2d6-sub 0.906
CYP3a4-inh 0.965
CYP3a4-sub 0.732
Excretion
CL 15.106
T12 0.105
Toxicity
hERG 0.152
Ames 0.669
ROA 0.418
SkinSen 0.067
Carcinogencity 0.914
EI 0.015
Respiratory 0.645
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.767024
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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