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

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Chemoinformaics analysis of PANDAMARINE


Physiochemical Properties
Molecular Weight 315.417 nRot 4
Heavy Atom Molecular Weight 290.217 nRig 18
Exact Molecular Weight 315.195 nRing 3
Solubility: LogS -2.164 nHRing 3
Solubility: LogP 2.266 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 51.6338
nHD 2 BPOL 29.6662
Medicinal Chemistry Properties
QED 0.747
Synth 4.798
Natural Product Likeliness 0.446
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.007
CACO-2 -4.772
Distribution
MDCK 0.00000988
BBB 0.982
PPB 0.582558
VDSS 1.785
Metabolism
FU 0.418669
CYP1A2-inh 0.072
CYP1A2-sub 0.602
CYP2c19-inh 0.366
CYP2c19-sub 0.24
CYP2c9-inh 0.484
CYP2c9-sub 0.912
CYP2d6-inh 0.779
CYP2d6-sub 0.632
CYP3a4-inh 0.694
CYP3a4-sub 0.682
Excretion
CL 9.147
T12 0.87
Toxicity
hERG 0.011
Ames 0.008
ROA 0.317
SkinSen 0.908
Carcinogencity 0.903
EI 0.021
Respiratory 0.626
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.820852
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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