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

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Chemoinformaics analysis of Goshonoside F6


Physiochemical Properties
Molecular Weight 616.745 nRot 11
Heavy Atom Molecular Weight 564.329 nRig 24
Exact Molecular Weight 616.346 nRing 4
Solubility: LogS -2.171 nHRing 2
Solubility: LogP -0.333 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 95 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 96.0672
nHD 8 BPOL 59.1108
Medicinal Chemistry Properties
QED 0.142
Synth 5.315
Natural Product Likeliness 2.558
NR-PPAR-gamma 0.038
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.027
Pgp-sub 0.098
HIA 0.99
CACO-2 -5.815
Distribution
MDCK 0.000238771
BBB 0.296
PPB 0.578513
VDSS 0.432
Metabolism
FU 0.394356
CYP1A2-inh 0.001
CYP1A2-sub 0.052
CYP2c19-inh 0.001
CYP2c19-sub 0.058
CYP2c9-inh 0
CYP2c9-sub 0.061
CYP2d6-inh 0.001
CYP2d6-sub 0.124
CYP3a4-inh 0.006
CYP3a4-sub 0.027
Excretion
CL 0.913
T12 0.195
Toxicity
hERG 0.009
Ames 0.12
ROA 0.109
SkinSen 0.017
Carcinogencity 0.012
EI 0.004
Respiratory 0.17
NR-Aromatase 0.5
Antiviral Prediction
Antiviral Yes
Prediction 0.737324
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