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

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Chemoinformaics analysis of SONCHUSIDE-C


Physiochemical Properties
Molecular Weight 412.479 nRot 3
Heavy Atom Molecular Weight 380.223 nRig 22
Exact Molecular Weight 412.21 nRing 4
Solubility: LogS -2.272 nHRing 2
Solubility: LogP 0.269 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 61 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 62.8234
nHD 4 BPOL 38.1786
Medicinal Chemistry Properties
QED 0.384
Synth 4.858
Natural Product Likeliness 2.857
NR-PPAR-gamma 0.336
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.961
HIA 0.804
CACO-2 -5.262
Distribution
MDCK 0.000184404
BBB 0.194
PPB 0.687782
VDSS 1.309
Metabolism
FU 0.300719
CYP1A2-inh 0.006
CYP1A2-sub 0.371
CYP2c19-inh 0.007
CYP2c19-sub 0.769
CYP2c9-inh 0.001
CYP2c9-sub 0.143
CYP2d6-inh 0.002
CYP2d6-sub 0.184
CYP3a4-inh 0.026
CYP3a4-sub 0.213
Excretion
CL 2.184
T12 0.09
Toxicity
hERG 0.008
Ames 0.202
ROA 0.511
SkinSen 0.011
Carcinogencity 0.095
EI 0.006
Respiratory 0.042
NR-Aromatase 0.67
Antiviral Prediction
Antiviral Yes
Prediction 0.722963
OSADHI

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