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

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Chemoinformaics analysis of Gibberellin A1


Physiochemical Properties
Molecular Weight 348.395 nRot 1
Heavy Atom Molecular Weight 324.203 nRig 24
Exact Molecular Weight 348.157 nRing 5
Solubility: LogS -3.155 nHRing 1
Solubility: LogP 0.63 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
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 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 6 No. of Arom Bond 0
nHA 5 APOL 52.545
nHD 3 BPOL 27.549
Medicinal Chemistry Properties
QED 0.487
Synth 6.433
Natural Product Likeliness 3.675
NR-PPAR-gamma 0.743
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.009
HIA 0.545
CACO-2 -5.867
Distribution
MDCK 0.0000129
BBB 0.505
PPB 0.379674
VDSS 0.292
Metabolism
FU 0.526501
CYP1A2-inh 0.002
CYP1A2-sub 0.867
CYP2c19-inh 0.008
CYP2c19-sub 0.48
CYP2c9-inh 0.011
CYP2c9-sub 0.16
CYP2d6-inh 0.005
CYP2d6-sub 0.131
CYP3a4-inh 0.085
CYP3a4-sub 0.027
Excretion
CL 2.809
T12 0.141
Toxicity
hERG 0.011
Ames 0.026
ROA 0.884
SkinSen 0.01
Carcinogencity 0.35
EI 0.024
Respiratory 0.947
NR-Aromatase 0.527
Antiviral Prediction
Antiviral Yes
Prediction 0.5668
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