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

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Chemoinformaics analysis of RUBICOUMARIC-ACID


Physiochemical Properties
Molecular Weight 618.855 nRot 5
Heavy Atom Molecular Weight 564.423 nRig 35
Exact Molecular Weight 618.392 nRing 6
Solubility: LogS -4.52 nHRing 0
Solubility: LogP 6.371 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 99 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 45 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 5 APOL 105.949
nHD 3 BPOL 57.6452
Medicinal Chemistry Properties
QED 0.175
Synth 4.989
Natural Product Likeliness 2.788
NR-PPAR-gamma 0.981
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.031
Pgp-sub 0
HIA 0.013
CACO-2 -5.335
Distribution
MDCK 0.0000143
BBB 0.431
PPB 1.00158
VDSS 0.722
Metabolism
FU 0.0114738
CYP1A2-inh 0.01
CYP1A2-sub 0.331
CYP2c19-inh 0.043
CYP2c19-sub 0.846
CYP2c9-inh 0.116
CYP2c9-sub 0.957
CYP2d6-inh 0.016
CYP2d6-sub 0.357
CYP3a4-inh 0.169
CYP3a4-sub 0.419
Excretion
CL 3.041
T12 0.03
Toxicity
hERG 0.008
Ames 0.005
ROA 0.112
SkinSen 0.031
Carcinogencity 0.037
EI 0.032
Respiratory 0.951
NR-Aromatase 0.901
Antiviral Prediction
Antiviral Yes
Prediction 0.843288
OSADHI

A database of all the medicinal plants having PAN India presence.
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