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

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Chemoinformaics analysis of Sammangaoside B


Physiochemical Properties
Molecular Weight 390.473 nRot 6
Heavy Atom Molecular Weight 356.201 nRig 14
Exact Molecular Weight 390.225 nRing 3
Solubility: LogS -2.135 nHRing 2
Solubility: LogP 0.936 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 61 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 60.817
nHD 5 BPOL 39.317
Medicinal Chemistry Properties
QED 0.39
Synth 4.969
Natural Product Likeliness 2.752
NR-PPAR-gamma 0.217
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.993
HIA 0.296
CACO-2 -5.672
Distribution
MDCK 0.000155406
BBB 0.134
PPB 0.335001
VDSS 0.529
Metabolism
FU 0.466646
CYP1A2-inh 0.005
CYP1A2-sub 0.906
CYP2c19-inh 0.014
CYP2c19-sub 0.857
CYP2c9-inh 0.002
CYP2c9-sub 0.038
CYP2d6-inh 0.002
CYP2d6-sub 0.108
CYP3a4-inh 0.008
CYP3a4-sub 0.16
Excretion
CL 2.483
T12 0.755
Toxicity
hERG 0.03
Ames 0.409
ROA 0.016
SkinSen 0.33
Carcinogencity 0.452
EI 0.05
Respiratory 0.131
NR-Aromatase 0.687
Antiviral Prediction
Antiviral Yes
Prediction 0.787937
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