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

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Chemoinformaics analysis of VIGNAFURAN


Physiochemical Properties
Molecular Weight 270.284 nRot 3
Heavy Atom Molecular Weight 256.172 nRig 16
Exact Molecular Weight 270.089 nRing 3
Solubility: LogS -4.548 nHRing 1
Solubility: LogP 3.782 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 39.2631
nHD 1 BPOL 19.2529
Medicinal Chemistry Properties
QED 0.786
Synth 2.018
Natural Product Likeliness 0.682
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.582
HIA 0.007
CACO-2 -4.698
Distribution
MDCK 0.0000175
BBB 0.055
PPB 0.981992
VDSS 0.727
Metabolism
FU 0.0417945
CYP1A2-inh 0.987
CYP1A2-sub 0.952
CYP2c19-inh 0.943
CYP2c19-sub 0.14
CYP2c9-inh 0.642
CYP2c9-sub 0.943
CYP2d6-inh 0.894
CYP2d6-sub 0.951
CYP3a4-inh 0.93
CYP3a4-sub 0.352
Excretion
CL 10.023
T12 0.395
Toxicity
hERG 0.138
Ames 0.427
ROA 0.069
SkinSen 0.366
Carcinogencity 0.287
EI 0.932
Respiratory 0.353
NR-Aromatase 0.744
Antiviral Prediction
Antiviral Yes
Prediction 0.808135
OSADHI

A database of all the medicinal plants having PAN India presence.
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