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Chemoinformaics analysis of Gibberellin A8


Physiochemical Properties
Molecular Weight 364.394 nRot 1
Heavy Atom Molecular Weight 340.202 nRig 24
Exact Molecular Weight 364.152 nRing 5
Solubility: LogS -2.62 nHRing 1
Solubility: LogP -0.133 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 6 APOL 53.347
nHD 4 BPOL 27.549
Medicinal Chemistry Properties
QED 0.388
Synth 6.669
Natural Product Likeliness 3.603
NR-PPAR-gamma 0.445
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.063
HIA 0.843
CACO-2 -5.979
Distribution
MDCK 0.000101945
BBB 0.156
PPB 0.392463
VDSS 0.286
Metabolism
FU 0.509247
CYP1A2-inh 0.001
CYP1A2-sub 0.877
CYP2c19-inh 0.005
CYP2c19-sub 0.448
CYP2c9-inh 0.005
CYP2c9-sub 0.137
CYP2d6-inh 0.003
CYP2d6-sub 0.121
CYP3a4-inh 0.061
CYP3a4-sub 0.016
Excretion
CL 1.828
T12 0.186
Toxicity
hERG 0.009
Ames 0.032
ROA 0.917
SkinSen 0.008
Carcinogencity 0.148
EI 0.01
Respiratory 0.896
NR-Aromatase 0.2
Antiviral Prediction
Antiviral Yes
Prediction 0.593471
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