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

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Chemoinformaics analysis of Gibberellin A53


Physiochemical Properties
Molecular Weight 348.439 nRot 2
Heavy Atom Molecular Weight 320.215 nRig 21
Exact Molecular Weight 348.194 nRing 4
Solubility: LogS -3.403 nHRing 0
Solubility: LogP 2.117 No. of Aliphatic Rings 4
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 3 APOL 56.0802
nHD 3 BPOL 29.8258
Medicinal Chemistry Properties
QED 0.667
Synth 5.813
Natural Product Likeliness 3.238
NR-PPAR-gamma 0.447
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.03
CACO-2 -5.955
Distribution
MDCK 0.000015
BBB 0.395
PPB 0.569316
VDSS 0.304
Metabolism
FU 0.313937
CYP1A2-inh 0.002
CYP1A2-sub 0.813
CYP2c19-inh 0.008
CYP2c19-sub 0.577
CYP2c9-inh 0.036
CYP2c9-sub 0.133
CYP2d6-inh 0.007
CYP2d6-sub 0.114
CYP3a4-inh 0.07
CYP3a4-sub 0.016
Excretion
CL 0.973
T12 0.279
Toxicity
hERG 0.002
Ames 0.015
ROA 0.432
SkinSen 0.009
Carcinogencity 0.087
EI 0.137
Respiratory 0.902
NR-Aromatase 0.096
Antiviral Prediction
Antiviral Yes
Prediction 0.611125
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