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

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Chemoinformaics analysis of vescalin


Physiochemical Properties
Molecular Weight 230.392 nRot 13
Heavy Atom Molecular Weight 200.152 nRig 1
Exact Molecular Weight 230.225 nRing 0
Solubility: LogS -1.391 nHRing 0
Solubility: LogP 1.409 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 44.9878
nHD 1 BPOL 31.8322
Medicinal Chemistry Properties
QED 0.612
Synth 2.472
Natural Product Likeliness 0.943
NR-PPAR-gamma 0.093
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.24
HIA 0.004
CACO-2 -4.3
Distribution
MDCK 0.000247752
BBB 0.937
PPB 0.258259
VDSS 0.773
Metabolism
FU 0.664573
CYP1A2-inh 0.457
CYP1A2-sub 0.507
CYP2c19-inh 0.171
CYP2c19-sub 0.815
CYP2c9-inh 0.033
CYP2c9-sub 0.371
CYP2d6-inh 0.007
CYP2d6-sub 0.152
CYP3a4-inh 0.014
CYP3a4-sub 0.308
Excretion
CL 11.786
T12 0.877
Toxicity
hERG 0.02
Ames 0.021
ROA 0.014
SkinSen 0.506
Carcinogencity 0.147
EI 0.981
Respiratory 0.045
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.77564
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A database of all the medicinal plants having PAN India presence.
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