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

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Chemoinformaics analysis of VOALUTEINE


Physiochemical Properties
Molecular Weight 384.476 nRot 3
Heavy Atom Molecular Weight 356.252 nRig 25
Exact Molecular Weight 384.205 nRing 6
Solubility: LogS -4.356 nHRing 4
Solubility: LogP 3.323 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 56 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 3
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 6 APOL 60.8182
nHD 1 BPOL 35.5778
Medicinal Chemistry Properties
QED 0.809
Synth 6.036
Natural Product Likeliness 1.085
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.444
Pgp-sub 0.004
HIA 0.008
CACO-2 -4.836
Distribution
MDCK 0.0000478
BBB 0.973
PPB 0.755831
VDSS 1.359
Metabolism
FU 0.274158
CYP1A2-inh 0.101
CYP1A2-sub 0.906
CYP2c19-inh 0.705
CYP2c19-sub 0.913
CYP2c9-inh 0.728
CYP2c9-sub 0.364
CYP2d6-inh 0.887
CYP2d6-sub 0.904
CYP3a4-inh 0.933
CYP3a4-sub 0.918
Excretion
CL 10.321
T12 0.136
Toxicity
hERG 0.117
Ames 0.436
ROA 0.881
SkinSen 0.055
Carcinogencity 0.91
EI 0.01
Respiratory 0.375
NR-Aromatase 0.11
Antiviral Prediction
Antiviral No
Prediction 0.681888
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A database of all the medicinal plants having PAN India presence.
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