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

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Chemoinformaics analysis of SATIVOSIDE-R-1


Physiochemical Properties
Molecular Weight 1377.48 nRot 21
Heavy Atom Molecular Weight 1272.65 nRig 60
Exact Molecular Weight 1376.65 nRing 11
Solubility: LogS 0.215 nHRing 7
Solubility: LogP -3.762 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 199 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 95 No. of Aromatic Carbocycles 0
nHetero 33 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 104 No. of Saturated Hetero Cycles 7
No. of Carbon atom 62 No. of Saturated Rings 11
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 33 No. of Arom Bond 0
nHA 33 APOL 199.352
nHD 20 BPOL 126.902
Medicinal Chemistry Properties
QED 0.047
Synth 7.706
Natural Product Likeliness 1.599
NR-PPAR-gamma 0.321
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.07
Pgp-sub 0.134
HIA 1
CACO-2 -6.389
Distribution
MDCK 0.00372271
BBB 0.211
PPB 0.216902
VDSS -0.894
Metabolism
FU 0.138632
CYP1A2-inh 0
CYP1A2-sub 0.003
CYP2c19-inh 0
CYP2c19-sub 0.033
CYP2c9-inh 0
CYP2c9-sub 0.019
CYP2d6-inh 0
CYP2d6-sub 0.036
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL -0.676
T12 0.029
Toxicity
hERG 0.022
Ames 0.036
ROA 0.73
SkinSen 0
Carcinogencity 0.01
EI 0.001
Respiratory 0.001
NR-Aromatase 0.689
Antiviral Prediction
Antiviral Yes
Prediction 0.859238
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