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

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Chemoinformaics analysis of NEOSARPAGINE


Physiochemical Properties
Molecular Weight 310.397 nRot 2
Heavy Atom Molecular Weight 288.221 nRig 23
Exact Molecular Weight 310.168 nRing 6
Solubility: LogS -2.701 nHRing 5
Solubility: LogP 2.292 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 3
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 2 No. of Arom Bond 10
nHA 3 APOL 50.2034
nHD 3 BPOL 24.3506
Medicinal Chemistry Properties
QED 0.747
Synth 5.504
Natural Product Likeliness 1.92
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.014
CACO-2 -4.939
Distribution
MDCK 0.00000327
BBB 0.49
PPB 0.839658
VDSS 1.496
Metabolism
FU 0.138746
CYP1A2-inh 0.208
CYP1A2-sub 0.927
CYP2c19-inh 0.044
CYP2c19-sub 0.248
CYP2c9-inh 0.05
CYP2c9-sub 0.833
CYP2d6-inh 0.628
CYP2d6-sub 0.918
CYP3a4-inh 0.283
CYP3a4-sub 0.783
Excretion
CL 8.561
T12 0.691
Toxicity
hERG 0.156
Ames 0.018
ROA 0.871
SkinSen 0.041
Carcinogencity 0.701
EI 0.012
Respiratory 0.972
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.749637
OSADHI

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

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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