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

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Chemoinformaics analysis of Gibberellin A20


Physiochemical Properties
Molecular Weight 332.396 nRot 1
Heavy Atom Molecular Weight 308.204 nRig 24
Exact Molecular Weight 332.162 nRing 5
Solubility: LogS -3.643 nHRing 1
Solubility: LogP 1.604 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 5 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 5 No. of Arom Bond 0
nHA 4 APOL 51.743
nHD 2 BPOL 27.549
Medicinal Chemistry Properties
QED 0.568
Synth 6.322
Natural Product Likeliness 3.585
NR-PPAR-gamma 0.822
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0
HIA 0.049
CACO-2 -5.653
Distribution
MDCK 0.0000201
BBB 0.618
PPB 0.521716
VDSS 0.286
Metabolism
FU 0.437121
CYP1A2-inh 0.003
CYP1A2-sub 0.891
CYP2c19-inh 0.014
CYP2c19-sub 0.651
CYP2c9-inh 0.025
CYP2c9-sub 0.218
CYP2d6-inh 0.005
CYP2d6-sub 0.137
CYP3a4-inh 0.135
CYP3a4-sub 0.035
Excretion
CL 5.328
T12 0.125
Toxicity
hERG 0.01
Ames 0.031
ROA 0.896
SkinSen 0.01
Carcinogencity 0.621
EI 0.052
Respiratory 0.941
NR-Aromatase 0.848
Antiviral Prediction
Antiviral Yes
Prediction 0.61696
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