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

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Chemoinformaics analysis of SPIRALINE


Physiochemical Properties
Molecular Weight 455.504 nRot 2
Heavy Atom Molecular Weight 422.24 nRig 24
Exact Molecular Weight 455.216 nRing 3
Solubility: LogS -2.539 nHRing 3
Solubility: LogP 1.788 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 10 APOL 67.0622
nHD 3 BPOL 42.6278
Medicinal Chemistry Properties
QED 0.284
Synth 5.613
Natural Product Likeliness 1.811
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.248
HIA 0.488
CACO-2 -5.46
Distribution
MDCK 0.000124065
BBB 0.219
PPB 0.533116
VDSS 2.54
Metabolism
FU 0.48192
CYP1A2-inh 0.005
CYP1A2-sub 0.07
CYP2c19-inh 0.016
CYP2c19-sub 0.745
CYP2c9-inh 0.005
CYP2c9-sub 0.04
CYP2d6-inh 0.005
CYP2d6-sub 0.142
CYP3a4-inh 0.042
CYP3a4-sub 0.631
Excretion
CL 2.261
T12 0.542
Toxicity
hERG 0.01
Ames 0.033
ROA 0.969
SkinSen 0.038
Carcinogencity 0.94
EI 0.009
Respiratory 0.918
NR-Aromatase 0.316
Antiviral Prediction
Antiviral Yes
Prediction 0.629062
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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