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

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Chemoinformaics analysis of C SWERTIANIN


Physiochemical Properties
Molecular Weight 274.228 nRot 1
Heavy Atom Molecular Weight 264.148 nRig 17
Exact Molecular Weight 274.048 nRing 3
Solubility: LogS -3.329 nHRing 1
Solubility: LogP 2.6 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 6 APOL 34.8599
nHD 3 BPOL 14.3721
Medicinal Chemistry Properties
QED 0.464
Synth 2.446
Natural Product Likeliness 1.441
NR-PPAR-gamma 0.973
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.205
HIA 0.033
CACO-2 -5.015
Distribution
MDCK 0.00000739
BBB 0.006
PPB 0.936898
VDSS 0.738
Metabolism
FU 0.123621
CYP1A2-inh 0.973
CYP1A2-sub 0.905
CYP2c19-inh 0.098
CYP2c19-sub 0.062
CYP2c9-inh 0.646
CYP2c9-sub 0.894
CYP2d6-inh 0.625
CYP2d6-sub 0.65
CYP3a4-inh 0.181
CYP3a4-sub 0.105
Excretion
CL 4.335
T12 0.83
Toxicity
hERG 0.008
Ames 0.664
ROA 0.071
SkinSen 0.925
Carcinogencity 0.08
EI 0.962
Respiratory 0.177
NR-Aromatase 0.5
Antiviral Prediction
Antiviral Yes
Prediction 0.667057
OSADHI

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