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

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Chemoinformaics analysis of VERBASCOSIDE


Physiochemical Properties
Molecular Weight 624.592 nRot 10
Heavy Atom Molecular Weight 588.304 nRig 26
Exact Molecular Weight 624.205 nRing 4
Solubility: LogS -2.315 nHRing 2
Solubility: LogP 0.643 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 15 APOL 84.4645
nHD 9 BPOL 45.6635
Medicinal Chemistry Properties
QED 0.087
Synth 4.727
Natural Product Likeliness 1.817
NR-PPAR-gamma 0.209
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.996
HIA 0.974
CACO-2 -6.569
Distribution
MDCK 0.0000268
BBB 0.06
PPB 0.944083
VDSS 0.261
Metabolism
FU 0.0738425
CYP1A2-inh 0.119
CYP1A2-sub 0.018
CYP2c19-inh 0.082
CYP2c19-sub 0.053
CYP2c9-inh 0.141
CYP2c9-sub 0.238
CYP2d6-inh 0.039
CYP2d6-sub 0.157
CYP3a4-inh 0.077
CYP3a4-sub 0.021
Excretion
CL 1.953
T12 0.78
Toxicity
hERG 0.151
Ames 0.632
ROA 0.069
SkinSen 0.968
Carcinogencity 0.031
EI 0.037
Respiratory 0.037
NR-Aromatase 0.866
Antiviral Prediction
Antiviral Yes
Prediction 0.863446
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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