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

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Chemoinformaics analysis of Gadain


Physiochemical Properties
Molecular Weight 352.342 nRot 3
Heavy Atom Molecular Weight 336.214 nRig 27
Exact Molecular Weight 352.095 nRing 5
Solubility: LogS -5.364 nHRing 3
Solubility: LogP 3.996 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 48.8807
nHD 0 BPOL 25.5993
Medicinal Chemistry Properties
QED 0.625
Synth 3.098
Natural Product Likeliness 0.901
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.947
Pgp-sub 0
HIA 0.001
CACO-2 -4.866
Distribution
MDCK 0.0000419
BBB 0.068
PPB 0.994918
VDSS 0.76
Metabolism
FU 0.00945365
CYP1A2-inh 0.993
CYP1A2-sub 0.146
CYP2c19-inh 0.983
CYP2c19-sub 0.125
CYP2c9-inh 0.923
CYP2c9-sub 0.089
CYP2d6-inh 0.988
CYP2d6-sub 0.659
CYP3a4-inh 0.98
CYP3a4-sub 0.249
Excretion
CL 16.822
T12 0.197
Toxicity
hERG 0.144
Ames 0.784
ROA 0.041
SkinSen 0.804
Carcinogencity 0.89
EI 0.356
Respiratory 0.53
NR-Aromatase 0.12
Antiviral Prediction
Antiviral No
Prediction 0.729952
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A database of all the medicinal plants having PAN India presence.
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