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

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Chemoinformaics analysis of Sammangaoside C


Physiochemical Properties
Molecular Weight 686.613 nRot 10
Heavy Atom Molecular Weight 644.277 nRig 28
Exact Molecular Weight 686.227 nRing 5
Solubility: LogS -1.682 nHRing 4
Solubility: LogP -3.122 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 89 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 20 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 3
No. of Carbon atom 27 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 20 No. of Arom Bond 0
nHA 20 APOL 89.1353
nHD 13 BPOL 54.2867
Medicinal Chemistry Properties
QED 0.095
Synth 5.85
Natural Product Likeliness 1.836
NR-PPAR-gamma 0.001
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.999
HIA 0.999
CACO-2 -6.687
Distribution
MDCK 0.000450011
BBB 0.341
PPB 0.164725
VDSS 0.264
Metabolism
FU 0.442955
CYP1A2-inh 0.002
CYP1A2-sub 0.011
CYP2c19-inh 0.003
CYP2c19-sub 0.05
CYP2c9-inh 0
CYP2c9-sub 0.008
CYP2d6-inh 0
CYP2d6-sub 0.047
CYP3a4-inh 0.014
CYP3a4-sub 0.001
Excretion
CL 0.451
T12 0.868
Toxicity
hERG 0.372
Ames 0.067
ROA 0.027
SkinSen 0.092
Carcinogencity 0.059
EI 0.012
Respiratory 0.866
NR-Aromatase 0.089
Antiviral Prediction
Antiviral Yes
Prediction 0.592088
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