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

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Chemoinformaics analysis of WITHAPERUVIN H


Physiochemical Properties
Molecular Weight 578.724 nRot 2
Heavy Atom Molecular Weight 536.388 nRig 33
Exact Molecular Weight 578.255 nRing 6
Solubility: LogS -3.449 nHRing 2
Solubility: LogP 1.66 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 10 APOL 88.2233
nHD 5 BPOL 49.8027
Medicinal Chemistry Properties
QED 0.308
Synth 6.054
Natural Product Likeliness 2.58
NR-PPAR-gamma 0.464
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.025
Pgp-sub 0.996
HIA 0.491
CACO-2 -5.22
Distribution
MDCK 0.00000828
BBB 1
PPB 0.639332
VDSS 0.865
Metabolism
FU 0.223137
CYP1A2-inh 0.005
CYP1A2-sub 0.517
CYP2c19-inh 0.046
CYP2c19-sub 0.815
CYP2c9-inh 0.024
CYP2c9-sub 0.096
CYP2d6-inh 0.006
CYP2d6-sub 0.105
CYP3a4-inh 0.493
CYP3a4-sub 0.934
Excretion
CL 2.762
T12 0.126
Toxicity
hERG 0.065
Ames 0.022
ROA 0.949
SkinSen 0.013
Carcinogencity 0.794
EI 0.006
Respiratory 0.711
NR-Aromatase 0.928
Antiviral Prediction
Antiviral Yes
Prediction 0.799319
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A database of all the medicinal plants having PAN India presence.
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