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

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Chemoinformaics analysis of SAXOGUATTINE


Physiochemical Properties
Molecular Weight 387.432 nRot 9
Heavy Atom Molecular Weight 362.232 nRig 14
Exact Molecular Weight 387.168 nRing 2
Solubility: LogS -3.314 nHRing 0
Solubility: LogP 2.304 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 57.6518
nHD 1 BPOL 33.7342
Medicinal Chemistry Properties
QED 0.523
Synth 2.365
Natural Product Likeliness 0.187
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.146
Pgp-sub 0.021
HIA 0.015
CACO-2 -4.714
Distribution
MDCK 0.0000116
BBB 0.844
PPB 0.854243
VDSS 1.689
Metabolism
FU 0.0865913
CYP1A2-inh 0.531
CYP1A2-sub 0.967
CYP2c19-inh 0.029
CYP2c19-sub 0.841
CYP2c9-inh 0.01
CYP2c9-sub 0.704
CYP2d6-inh 0.08
CYP2d6-sub 0.915
CYP3a4-inh 0.054
CYP3a4-sub 0.811
Excretion
CL 10.486
T12 0.824
Toxicity
hERG 0.545
Ames 0.16
ROA 0.489
SkinSen 0.18
Carcinogencity 0.202
EI 0.012
Respiratory 0.586
NR-Aromatase 0.315
Antiviral Prediction
Antiviral Yes
Prediction 0.531785
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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