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

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Chemoinformaics analysis of SAXALIN


Physiochemical Properties
Molecular Weight 322.744 nRot 4
Heavy Atom Molecular Weight 307.624 nRig 16
Exact Molecular Weight 322.061 nRing 3
Solubility: LogS -3.664 nHRing 2
Solubility: LogP 3.307 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 13
No. of Oxygen atom 5 No. of Arom Bond 15
nHA 5 APOL 42.9119
nHD 1 BPOL 21.6341
Medicinal Chemistry Properties
QED 0.589
Synth 3.376
Natural Product Likeliness 1.38
NR-PPAR-gamma 0.405
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.046
Pgp-sub 0.743
HIA 0.011
CACO-2 -4.841
Distribution
MDCK 0.000025
BBB 0.021
PPB 0.924731
VDSS 0.721
Metabolism
FU 0.0840422
CYP1A2-inh 0.975
CYP1A2-sub 0.871
CYP2c19-inh 0.847
CYP2c19-sub 0.176
CYP2c9-inh 0.623
CYP2c9-sub 0.843
CYP2d6-inh 0.749
CYP2d6-sub 0.818
CYP3a4-inh 0.171
CYP3a4-sub 0.535
Excretion
CL 12.109
T12 0.197
Toxicity
hERG 0.188
Ames 0.043
ROA 0.213
SkinSen 0.303
Carcinogencity 0.683
EI 0.203
Respiratory 0.783
NR-Aromatase 0.274
Antiviral Prediction
Antiviral Yes
Prediction 0.798501
OSADHI

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