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

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Chemoinformaics analysis of GINKGOLIDE-C


Physiochemical Properties
Molecular Weight 440.401 nRot 0
Heavy Atom Molecular Weight 416.209 nRig 27
Exact Molecular Weight 440.132 nRing 6
Solubility: LogS -3.321 nHRing 4
Solubility: LogP 0.848 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 11 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 11 No. of Arom Bond 0
nHA 11 APOL 58.225
nHD 4 BPOL 33.625
Medicinal Chemistry Properties
QED 0.234
Synth 6.213
Natural Product Likeliness 3.075
NR-PPAR-gamma 0.338
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.467
Pgp-sub 0.99
HIA 0.116
CACO-2 -5.447
Distribution
MDCK 0.000137042
BBB 0.153
PPB 0.296904
VDSS 0.423
Metabolism
FU 0.689756
CYP1A2-inh 0.003
CYP1A2-sub 0.124
CYP2c19-inh 0.007
CYP2c19-sub 0.739
CYP2c9-inh 0.002
CYP2c9-sub 0.064
CYP2d6-inh 0.004
CYP2d6-sub 0.122
CYP3a4-inh 0.012
CYP3a4-sub 0.146
Excretion
CL 1.924
T12 0.009
Toxicity
hERG 0.003
Ames 0.351
ROA 0.973
SkinSen 0.03
Carcinogencity 0.09
EI 0.01
Respiratory 0.507
NR-Aromatase 0.773
Antiviral Prediction
Antiviral Yes
Prediction 0.694488
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