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

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Chemoinformaics analysis of SPINACOSIDE-C


Physiochemical Properties
Molecular Weight 927.047 nRot 12
Heavy Atom Molecular Weight 856.487 nRig 42
Exact Molecular Weight 926.451 nRing 7
Solubility: LogS -3.812 nHRing 2
Solubility: LogP 2.488 No. of Aliphatic Rings 7
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 135 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 65 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 2
No. of Carbon atom 46 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 19 No. of Arom Bond 0
nHA 16 APOL 138.734
nHD 9 BPOL 84.1125
Medicinal Chemistry Properties
QED 0.058
Synth 6.224
Natural Product Likeliness 2.442
NR-PPAR-gamma 0.987
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.963
CACO-2 -6.42
Distribution
MDCK 0.000115092
BBB 0.107
PPB 0.863034
VDSS 0.426
Metabolism
FU 0.109219
CYP1A2-inh 0
CYP1A2-sub 0.057
CYP2c19-inh 0.001
CYP2c19-sub 0.054
CYP2c9-inh 0.001
CYP2c9-sub 0.213
CYP2d6-inh 0.002
CYP2d6-sub 0.067
CYP3a4-inh 0.012
CYP3a4-sub 0.001
Excretion
CL 1.048
T12 0.14
Toxicity
hERG 0.001
Ames 0.068
ROA 0.306
SkinSen 0.002
Carcinogencity 0.033
EI 0.002
Respiratory 0.047
NR-Aromatase 0.829
Antiviral Prediction
Antiviral Yes
Prediction 0.851468
OSADHI

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