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

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Chemoinformaics analysis of Anguivine


Physiochemical Properties
Molecular Weight 854.044 nRot 7
Heavy Atom Molecular Weight 782.476 nRig 48
Exact Molecular Weight 853.482 nRing 9
Solubility: LogS -2.723 nHRing 5
Solubility: LogP 1.687 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 131 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 60 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 71 No. of Saturated Hetero Cycles 5
No. of Carbon atom 44 No. of Saturated Rings 8
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 15 No. of Arom Bond 0
nHA 16 APOL 133.952
nHD 9 BPOL 83.9497
Medicinal Chemistry Properties
QED 0.158
Synth 6.726
Natural Product Likeliness 2.566
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.009
HIA 0.988
CACO-2 -5.789
Distribution
MDCK 0.000101909
BBB 0.057
PPB 0.664726
VDSS 0.133
Metabolism
FU 0.119245
CYP1A2-inh 0
CYP1A2-sub 0.1
CYP2c19-inh 0.001
CYP2c19-sub 0.378
CYP2c9-inh 0
CYP2c9-sub 0.057
CYP2d6-inh 0
CYP2d6-sub 0.155
CYP3a4-inh 0.006
CYP3a4-sub 0.052
Excretion
CL 0.525
T12 0.03
Toxicity
hERG 0.483
Ames 0.11
ROA 0.549
SkinSen 0.003
Carcinogencity 0.061
EI 0.001
Respiratory 0.91
NR-Aromatase 0.06
Antiviral Prediction
Antiviral Yes
Prediction 0.852533
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A database of all the medicinal plants having PAN India presence.
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