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

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Chemoinformaics analysis of Sarothamnoside


Physiochemical Properties
Molecular Weight 858.752 nRot 13
Heavy Atom Molecular Weight 812.384 nRig 25
Exact Molecular Weight 858.243 nRing 7
Solubility: LogS -4.04 nHRing 5
Solubility: LogP 1.175 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 106 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 60 No. of Aromatic Carbocycles 2
nHetero 23 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 4
No. of Carbon atom 37 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 23 No. of Arom Bond 17
nHA 23 APOL 110.908
nHD 13 BPOL 62.6395
Medicinal Chemistry Properties
QED 0.32
Synth 3.874
Natural Product Likeliness 1.728
NR-PPAR-gamma 0.957
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.746
HIA 0.74
CACO-2 -6.376
Distribution
MDCK 0.000033
BBB 0.032
PPB 0.888985
VDSS 0.564
Metabolism
FU 0.0819415
CYP1A2-inh 0.06
CYP1A2-sub 0.03
CYP2c19-inh 0.033
CYP2c19-sub 0.046
CYP2c9-inh 0.009
CYP2c9-sub 0.603
CYP2d6-inh 0.013
CYP2d6-sub 0.15
CYP3a4-inh 0.028
CYP3a4-sub 0.006
Excretion
CL 1.194
T12 0.715
Toxicity
hERG 0.028
Ames 0.036
ROA 0.051
SkinSen 0.034
Carcinogencity 0.56
EI 0.01
Respiratory 0.06
NR-Aromatase 0.819
Antiviral Prediction
Antiviral Yes
Prediction 0.69617
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