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

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Chemoinformaics analysis of Somalin


Physiochemical Properties
Molecular Weight 518.691 nRot 4
Heavy Atom Molecular Weight 472.323 nRig 31
Exact Molecular Weight 518.324 nRing 6
Solubility: LogS -4.934 nHRing 2
Solubility: LogP 4.738 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 86.3865
nHD 2 BPOL 53.9595
Medicinal Chemistry Properties
QED 0.476
Synth 5.18
Natural Product Likeliness 2.602
NR-PPAR-gamma 0.946
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.202
Pgp-sub 0.99
HIA 0.008
CACO-2 -5.008
Distribution
MDCK 0.0000256
BBB 0.087
PPB 0.969369
VDSS 1.306
Metabolism
FU 0.0373979
CYP1A2-inh 0.015
CYP1A2-sub 0.904
CYP2c19-inh 0.018
CYP2c19-sub 0.673
CYP2c9-inh 0.172
CYP2c9-sub 0.089
CYP2d6-inh 0.018
CYP2d6-sub 0.444
CYP3a4-inh 0.464
CYP3a4-sub 0.53
Excretion
CL 10.833
T12 0.114
Toxicity
hERG 0.874
Ames 0.06
ROA 0.923
SkinSen 0.935
Carcinogencity 0.251
EI 0.012
Respiratory 0.945
NR-Aromatase 0.817
Antiviral Prediction
Antiviral Yes
Prediction 0.646025
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A database of all the medicinal plants having PAN India presence.
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