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

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Chemoinformaics analysis of REGHOLARRHENINE-E


Physiochemical Properties
Molecular Weight 404.639 nRot 1
Heavy Atom Molecular Weight 360.287 nRig 24
Exact Molecular Weight 404.34 nRing 5
Solubility: LogS -3.008 nHRing 1
Solubility: LogP 2.377 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 74.8929
nHD 2 BPOL 47.5611
Medicinal Chemistry Properties
QED 0.704
Synth 5.514
Natural Product Likeliness 2.35
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.009
HIA 0.263
CACO-2 -5.238
Distribution
MDCK 0.00000436
BBB 0.371
PPB 0.352922
VDSS 1.505
Metabolism
FU 0.586322
CYP1A2-inh 0.01
CYP1A2-sub 0.132
CYP2c19-inh 0.006
CYP2c19-sub 0.989
CYP2c9-inh 0.018
CYP2c9-sub 0.062
CYP2d6-inh 0.17
CYP2d6-sub 0.922
CYP3a4-inh 0.014
CYP3a4-sub 0.913
Excretion
CL 21.272
T12 0.045
Toxicity
hERG 0.027
Ames 0.026
ROA 0.11
SkinSen 0.057
Carcinogencity 0.063
EI 0.007
Respiratory 0.98
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.593722
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A database of all the medicinal plants having PAN India presence.
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