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

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Chemoinformaics analysis of ginkgolide acid


Physiochemical Properties
Molecular Weight 424.402 nRot 0
Heavy Atom Molecular Weight 400.21 nRig 27
Exact Molecular Weight 424.137 nRing 6
Solubility: LogS -4.258 nHRing 4
Solubility: LogP 1.474 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 54 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 20 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 57.423
nHD 3 BPOL 33.625
Medicinal Chemistry Properties
QED 0.314
Synth 6.283
Natural Product Likeliness 3.27
NR-PPAR-gamma 0.036
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.974
Pgp-sub 0.838
HIA 0.016
CACO-2 -5.473
Distribution
MDCK 0.000116249
BBB 0.163
PPB 0.507332
VDSS 0.583
Metabolism
FU 0.581317
CYP1A2-inh 0.009
CYP1A2-sub 0.128
CYP2c19-inh 0.015
CYP2c19-sub 0.641
CYP2c9-inh 0.004
CYP2c9-sub 0.044
CYP2d6-inh 0.006
CYP2d6-sub 0.13
CYP3a4-inh 0.038
CYP3a4-sub 0.139
Excretion
CL 2.073
T12 0.139
Toxicity
hERG 0.012
Ames 0.502
ROA 0.515
SkinSen 0.186
Carcinogencity 0.706
EI 0.022
Respiratory 0.9
NR-Aromatase 0.841
Antiviral Prediction
Antiviral Yes
Prediction 0.700286
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