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

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Chemoinformaics analysis of Trifolirhizin


Physiochemical Properties
Molecular Weight 446.408 nRot 3
Heavy Atom Molecular Weight 424.232 nRig 30
Exact Molecular Weight 446.121 nRing 6
Solubility: LogS -4.405 nHRing 4
Solubility: LogP 0.871 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 59.4294
nHD 4 BPOL 32.4866
Medicinal Chemistry Properties
QED 0.518
Synth 4.269
Natural Product Likeliness 2.173
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.433
HIA 0.006
CACO-2 -6.14
Distribution
MDCK 0.0000345
BBB 0.069
PPB 0.951162
VDSS 0.626
Metabolism
FU 0.0359459
CYP1A2-inh 0.124
CYP1A2-sub 0.385
CYP2c19-inh 0.047
CYP2c19-sub 0.678
CYP2c9-inh 0.065
CYP2c9-sub 0.479
CYP2d6-inh 0.814
CYP2d6-sub 0.292
CYP3a4-inh 0.805
CYP3a4-sub 0.289
Excretion
CL 4.407
T12 0.167
Toxicity
hERG 0.145
Ames 0.92
ROA 0.046
SkinSen 0.401
Carcinogencity 0.884
EI 0.03
Respiratory 0.06
NR-Aromatase 0.155
Antiviral Prediction
Antiviral Yes
Prediction 0.943017
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A database of all the medicinal plants having PAN India presence.
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