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

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Chemoinformaics analysis of GINKGOLIDE-M


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 -3.522 nHRing 4
Solubility: LogP 0.928 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 0.309
Synth 6.243
Natural Product Likeliness 3.019
NR-PPAR-gamma 0.085
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.819
Pgp-sub 0.929
HIA 0.08
CACO-2 -5.395
Distribution
MDCK 0.000164948
BBB 0.136
PPB 0.32821
VDSS 0.456
Metabolism
FU 0.685565
CYP1A2-inh 0.005
CYP1A2-sub 0.12
CYP2c19-inh 0.006
CYP2c19-sub 0.74
CYP2c9-inh 0.002
CYP2c9-sub 0.075
CYP2d6-inh 0.006
CYP2d6-sub 0.134
CYP3a4-inh 0.017
CYP3a4-sub 0.28
Excretion
CL 2.461
T12 0.022
Toxicity
hERG 0.007
Ames 0.041
ROA 0.989
SkinSen 0.028
Carcinogencity 0.097
EI 0.011
Respiratory 0.496
NR-Aromatase 0.287
Antiviral Prediction
Antiviral Yes
Prediction 0.703977
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