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

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Chemoinformaics analysis of Goshonoside F2


Physiochemical Properties
Molecular Weight 484.63 nRot 8
Heavy Atom Molecular Weight 440.278 nRig 19
Exact Molecular Weight 484.304 nRing 3
Solubility: LogS -3.096 nHRing 1
Solubility: LogP 0.829 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 78 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 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 79.1749
nHD 6 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.283
Synth 4.939
Natural Product Likeliness 3.044
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.044
HIA 0.933
CACO-2 -5.224
Distribution
MDCK 0.00038443
BBB 0.387
PPB 0.542508
VDSS 0.823
Metabolism
FU 0.467045
CYP1A2-inh 0.004
CYP1A2-sub 0.079
CYP2c19-inh 0.002
CYP2c19-sub 0.065
CYP2c9-inh 0.002
CYP2c9-sub 0.091
CYP2d6-inh 0.001
CYP2d6-sub 0.118
CYP3a4-inh 0.01
CYP3a4-sub 0.077
Excretion
CL 1.38
T12 0.321
Toxicity
hERG 0.009
Ames 0.118
ROA 0.116
SkinSen 0.039
Carcinogencity 0.013
EI 0.006
Respiratory 0.47
NR-Aromatase 0.179
Antiviral Prediction
Antiviral Yes
Prediction 0.877231
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