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

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Chemoinformaics analysis of SWERTIAMARIN


Physiochemical Properties
Molecular Weight 374.342 nRot 4
Heavy Atom Molecular Weight 352.166 nRig 19
Exact Molecular Weight 374.121 nRing 3
Solubility: LogS -0.928 nHRing 3
Solubility: LogP -1.121 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 16 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 49.4094
nHD 5 BPOL 29.8826
Medicinal Chemistry Properties
QED 0.264
Synth 5.01
Natural Product Likeliness 3.071
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.099
HIA 0.936
CACO-2 -5.868
Distribution
MDCK 0.000186181
BBB 0.581
PPB 0.258662
VDSS 0.269
Metabolism
FU 0.657987
CYP1A2-inh 0.005
CYP1A2-sub 0.098
CYP2c19-inh 0.013
CYP2c19-sub 0.324
CYP2c9-inh 0.002
CYP2c9-sub 0.095
CYP2d6-inh 0.003
CYP2d6-sub 0.118
CYP3a4-inh 0.014
CYP3a4-sub 0.064
Excretion
CL 1.458
T12 0.384
Toxicity
hERG 0.019
Ames 0.16
ROA 0.27
SkinSen 0.022
Carcinogencity 0.911
EI 0.01
Respiratory 0.142
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.669842
OSADHI

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