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

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Chemoinformaics analysis of HERNANDIFOLINE


Physiochemical Properties
Molecular Weight 539.581 nRot 7
Heavy Atom Molecular Weight 506.317 nRig 30
Exact Molecular Weight 539.216 nRing 6
Solubility: LogS -3.641 nHRing 2
Solubility: LogP 2.417 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 39 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 10 APOL 78.7522
nHD 3 BPOL 44.9598
Medicinal Chemistry Properties
QED 0.357
Synth 5.982
Natural Product Likeliness 2.281
NR-PPAR-gamma 0.92
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.218
Pgp-sub 0.938
HIA 0.714
CACO-2 -5.218
Distribution
MDCK 0.0000165
BBB 0.761
PPB 0.951807
VDSS 0.508
Metabolism
FU 0.075761
CYP1A2-inh 0.021
CYP1A2-sub 0.961
CYP2c19-inh 0.062
CYP2c19-sub 0.879
CYP2c9-inh 0.229
CYP2c9-sub 0.574
CYP2d6-inh 0.059
CYP2d6-sub 0.855
CYP3a4-inh 0.826
CYP3a4-sub 0.941
Excretion
CL 12.853
T12 0.458
Toxicity
hERG 0.786
Ames 0.653
ROA 0.75
SkinSen 0.926
Carcinogencity 0.234
EI 0.006
Respiratory 0.863
NR-Aromatase 0.887
Antiviral Prediction
Antiviral Yes
Prediction 0.824612
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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