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

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Chemoinformaics analysis of GINKGOLIDE-B


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 -3.51 nHRing 4
Solubility: LogP 1.073 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 0.398
Synth 6.394
Natural Product Likeliness 2.905
NR-PPAR-gamma 0.85
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.274
Pgp-sub 0.987
HIA 0.03
CACO-2 -5.392
Distribution
MDCK 0.0000926
BBB 0.656
PPB 0.338543
VDSS 0.973
Metabolism
FU 0.72851
CYP1A2-inh 0.002
CYP1A2-sub 0.489
CYP2c19-inh 0.009
CYP2c19-sub 0.808
CYP2c9-inh 0.003
CYP2c9-sub 0.049
CYP2d6-inh 0.007
CYP2d6-sub 0.137
CYP3a4-inh 0.014
CYP3a4-sub 0.349
Excretion
CL 2.071
T12 0.052
Toxicity
hERG 0.002
Ames 0.268
ROA 0.998
SkinSen 0.03
Carcinogencity 0.862
EI 0.02
Respiratory 0.934
NR-Aromatase 0.872
Antiviral Prediction
Antiviral Yes
Prediction 0.700822
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