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

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Chemoinformaics analysis of SISSOTRIN


Physiochemical Properties
Molecular Weight 446.408 nRot 5
Heavy Atom Molecular Weight 424.232 nRig 24
Exact Molecular Weight 446.121 nRing 4
Solubility: LogS -3.904 nHRing 2
Solubility: LogP 0.869 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 10 APOL 59.4294
nHD 5 BPOL 29.8826
Medicinal Chemistry Properties
QED 0.37
Synth 3.759
Natural Product Likeliness 1.736
NR-PPAR-gamma 0.782
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.493
HIA 0.698
CACO-2 -5.785
Distribution
MDCK 0.0000361
BBB 0.241
PPB 0.831824
VDSS 0.815
Metabolism
FU 0.0996448
CYP1A2-inh 0.06
CYP1A2-sub 0.099
CYP2c19-inh 0.032
CYP2c19-sub 0.074
CYP2c9-inh 0.03
CYP2c9-sub 0.691
CYP2d6-inh 0.492
CYP2d6-sub 0.619
CYP3a4-inh 0.093
CYP3a4-sub 0.048
Excretion
CL 2.582
T12 0.24
Toxicity
hERG 0.053
Ames 0.564
ROA 0.066
SkinSen 0.065
Carcinogencity 0.74
EI 0.015
Respiratory 0.035
NR-Aromatase 0.666
Antiviral Prediction
Antiviral Yes
Prediction 0.912725
OSADHI

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