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

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Chemoinformaics analysis of sphondin


Physiochemical Properties
Molecular Weight 316.265 nRot 2
Heavy Atom Molecular Weight 304.169 nRig 18
Exact Molecular Weight 316.058 nRing 3
Solubility: LogS -3.602 nHRing 1
Solubility: LogP 2.576 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 40.3355
nHD 4 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.535
Synth 2.482
Natural Product Likeliness 1.414
NR-PPAR-gamma 0.97
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.018
Pgp-sub 0.69
HIA 0.156
CACO-2 -5.078
Distribution
MDCK 0.0000102
BBB 0.002
PPB 0.947752
VDSS 0.579
Metabolism
FU 0.118168
CYP1A2-inh 0.921
CYP1A2-sub 0.841
CYP2c19-inh 0.05
CYP2c19-sub 0.054
CYP2c9-inh 0.61
CYP2c9-sub 0.552
CYP2d6-inh 0.201
CYP2d6-sub 0.329
CYP3a4-inh 0.17
CYP3a4-sub 0.106
Excretion
CL 6.622
T12 0.91
Toxicity
hERG 0.09
Ames 0.512
ROA 0.05
SkinSen 0.945
Carcinogencity 0.092
EI 0.923
Respiratory 0.177
NR-Aromatase 0.881
Antiviral Prediction
Antiviral Yes
Prediction 0.793801
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