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

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Chemoinformaics analysis of Margaspidin


Physiochemical Properties
Molecular Weight 446.496 nRot 9
Heavy Atom Molecular Weight 416.256 nRig 14
Exact Molecular Weight 446.194 nRing 2
Solubility: LogS -3.828 nHRing 0
Solubility: LogP 5.94 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 66.4998
nHD 5 BPOL 33.5682
Medicinal Chemistry Properties
QED 0.357
Synth 3.115
Natural Product Likeliness 1.134
NR-PPAR-gamma 0.433
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.679
Pgp-sub 0.408
HIA 0.148
CACO-2 -5.629
Distribution
MDCK 0.0000118
BBB 0.001
PPB 0.986788
VDSS 0.407
Metabolism
FU 0.0157365
CYP1A2-inh 0.129
CYP1A2-sub 0.918
CYP2c19-inh 0.179
CYP2c19-sub 0.156
CYP2c9-inh 0.691
CYP2c9-sub 0.71
CYP2d6-inh 0.088
CYP2d6-sub 0.185
CYP3a4-inh 0.108
CYP3a4-sub 0.151
Excretion
CL 6.146
T12 0.218
Toxicity
hERG 0.058
Ames 0.087
ROA 0.037
SkinSen 0.958
Carcinogencity 0.05
EI 0.894
Respiratory 0.052
NR-Aromatase 0.784
Antiviral Prediction
Antiviral Yes
Prediction 0.768318
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