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

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Chemoinformaics analysis of DEHYDROTHALICARPINE


Physiochemical Properties
Molecular Weight 694.825 nRot 11
Heavy Atom Molecular Weight 648.457 nRig 37
Exact Molecular Weight 694.325 nRing 7
Solubility: LogS -6.115 nHRing 2
Solubility: LogP 6.696 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 5
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 51 No. of Aromatic Carbocycles 5
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 0
No. of Carbon atom 41 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 26
No. of Oxygen atom 8 No. of Arom Bond 28
nHA 10 APOL 107.758
nHD 0 BPOL 63.4555
Medicinal Chemistry Properties
QED 0.129
Synth 3.739
Natural Product Likeliness 0.842
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.249
HIA 0.01
CACO-2 -6.124
Distribution
MDCK 0.0000306
BBB 0.041
PPB 0.480691
VDSS 0.795
Metabolism
FU 0.251436
CYP1A2-inh 0.048
CYP1A2-sub 0.989
CYP2c19-inh 0.069
CYP2c19-sub 0.971
CYP2c9-inh 0.022
CYP2c9-sub 0.912
CYP2d6-inh 0.001
CYP2d6-sub 0.973
CYP3a4-inh 0.167
CYP3a4-sub 0.954
Excretion
CL 8.112
T12 0.224
Toxicity
hERG 0.659
Ames 0.085
ROA 0.442
SkinSen 0.95
Carcinogencity 0.017
EI 0.007
Respiratory 0.662
NR-Aromatase 0.627
Antiviral Prediction
Antiviral Yes
Prediction 0.941075
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A database of all the medicinal plants having PAN India presence.
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