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Chemoinformaics analysis of Gibberellin A6


Physiochemical Properties
Molecular Weight 346.379 nRot 1
Heavy Atom Molecular Weight 324.203 nRig 26
Exact Molecular Weight 346.142 nRing 6
Solubility: LogS -3.329 nHRing 2
Solubility: LogP 0.826 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 51.2114
nHD 2 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.422
Synth 6.765
Natural Product Likeliness 3.688
NR-PPAR-gamma 0.933
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.311
CACO-2 -5.736
Distribution
MDCK 0.0000138
BBB 0.439
PPB 0.435566
VDSS 0.305
Metabolism
FU 0.503767
CYP1A2-inh 0.002
CYP1A2-sub 0.934
CYP2c19-inh 0.012
CYP2c19-sub 0.593
CYP2c9-inh 0.015
CYP2c9-sub 0.093
CYP2d6-inh 0.009
CYP2d6-sub 0.135
CYP3a4-inh 0.099
CYP3a4-sub 0.04
Excretion
CL 8.767
T12 0.116
Toxicity
hERG 0.008
Ames 0.03
ROA 0.969
SkinSen 0.012
Carcinogencity 0.891
EI 0.054
Respiratory 0.941
NR-Aromatase 0.823
Antiviral Prediction
Antiviral Yes
Prediction 0.59633
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