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

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Chemoinformaics analysis of NUMMULARINE A


Physiochemical Properties
Molecular Weight 647.817 nRot 11
Heavy Atom Molecular Weight 598.425 nRig 31
Exact Molecular Weight 647.368 nRing 4
Solubility: LogS -4.111 nHRing 2
Solubility: LogP 4.168 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 96 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 49 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 1
No. of Nitrogen atom 5 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 103.105
nHD 4 BPOL 60.0911
Medicinal Chemistry Properties
QED 0.341
Synth 5.671
Natural Product Likeliness 0.695
NR-PPAR-gamma 0.294
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.025
HIA 0.064
CACO-2 -5.478
Distribution
MDCK 0.0000166
BBB 0.074
PPB 0.929269
VDSS 0.819
Metabolism
FU 0.0222851
CYP1A2-inh 0.016
CYP1A2-sub 0.082
CYP2c19-inh 0.646
CYP2c19-sub 0.858
CYP2c9-inh 0.904
CYP2c9-sub 0.774
CYP2d6-inh 0.096
CYP2d6-sub 0.558
CYP3a4-inh 0.97
CYP3a4-sub 0.807
Excretion
CL 5.731
T12 0.68
Toxicity
hERG 0.798
Ames 0.03
ROA 0.561
SkinSen 0.034
Carcinogencity 0.041
EI 0.003
Respiratory 0.101
NR-Aromatase 0.149
Antiviral Prediction
Antiviral Yes
Prediction 0.93327
OSADHI

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