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

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Chemoinformaics analysis of Uscharin


Physiochemical Properties
Molecular Weight 587.735 nRot 2
Heavy Atom Molecular Weight 546.407 nRig 41
Exact Molecular Weight 587.255 nRing 8
Solubility: LogS -4.333 nHRing 4
Solubility: LogP 2.928 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 10 APOL 89.5245
nHD 2 BPOL 53.4115
Medicinal Chemistry Properties
QED 0.345
Synth 6.553
Natural Product Likeliness 3.002
NR-PPAR-gamma 0.952
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.07
Pgp-sub 0.001
HIA 0.235
CACO-2 -5.121
Distribution
MDCK 0.0000209
BBB 0.999
PPB 0.872864
VDSS 2.367
Metabolism
FU 0.0176002
CYP1A2-inh 0.005
CYP1A2-sub 0.953
CYP2c19-inh 0.05
CYP2c19-sub 0.505
CYP2c9-inh 0.074
CYP2c9-sub 0.096
CYP2d6-inh 0.037
CYP2d6-sub 0.252
CYP3a4-inh 0.843
CYP3a4-sub 0.911
Excretion
CL 16.323
T12 0.027
Toxicity
hERG 0.122
Ames 0.306
ROA 0.98
SkinSen 0.127
Carcinogencity 0.737
EI 0.007
Respiratory 0.9
NR-Aromatase 0.908
Antiviral Prediction
Antiviral Yes
Prediction 0.820899
OSADHI

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