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

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Chemoinformaics analysis of Ostruthin


Physiochemical Properties
Molecular Weight 298.382 nRot 5
Heavy Atom Molecular Weight 276.206 nRig 14
Exact Molecular Weight 298.157 nRing 2
Solubility: LogS -4.447 nHRing 1
Solubility: LogP 5.594 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 48.8054
nHD 1 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.641
Synth 2.691
Natural Product Likeliness 1.997
NR-PPAR-gamma 0.182
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.938
Pgp-sub 0.02
HIA 0.005
CACO-2 -4.729
Distribution
MDCK 0.0000214
BBB 0.024
PPB 0.91552
VDSS 2.542
Metabolism
FU 0.0693203
CYP1A2-inh 0.97
CYP1A2-sub 0.293
CYP2c19-inh 0.935
CYP2c19-sub 0.084
CYP2c9-inh 0.797
CYP2c9-sub 0.936
CYP2d6-inh 0.837
CYP2d6-sub 0.819
CYP3a4-inh 0.61
CYP3a4-sub 0.169
Excretion
CL 14.381
T12 0.318
Toxicity
hERG 0.032
Ames 0.013
ROA 0.052
SkinSen 0.441
Carcinogencity 0.678
EI 0.77
Respiratory 0.104
NR-Aromatase 0.243
Antiviral Prediction
Antiviral Yes
Prediction 0.532894
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A database of all the medicinal plants having PAN India presence.
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