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

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Chemoinformaics analysis of GIBBERELLIN A5


Physiochemical Properties
Molecular Weight 330.38 nRot 1
Heavy Atom Molecular Weight 308.204 nRig 24
Exact Molecular Weight 330.147 nRing 5
Solubility: LogS -3.492 nHRing 1
Solubility: LogP 1.655 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 46 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 3
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 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 4 APOL 50.4094
nHD 2 BPOL 25.5426
Medicinal Chemistry Properties
QED 0.568
Synth 6.581
Natural Product Likeliness 3.835
NR-PPAR-gamma 0.778
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.179
CACO-2 -5.752
Distribution
MDCK 0.0000192
BBB 0.491
PPB 0.442208
VDSS 0.296
Metabolism
FU 0.451201
CYP1A2-inh 0.002
CYP1A2-sub 0.864
CYP2c19-inh 0.012
CYP2c19-sub 0.571
CYP2c9-inh 0.013
CYP2c9-sub 0.159
CYP2d6-inh 0.003
CYP2d6-sub 0.117
CYP3a4-inh 0.28
CYP3a4-sub 0.045
Excretion
CL 3.148
T12 0.142
Toxicity
hERG 0.008
Ames 0.011
ROA 0.959
SkinSen 0.008
Carcinogencity 0.897
EI 0.059
Respiratory 0.959
NR-Aromatase 0.557
Antiviral Prediction
Antiviral Yes
Prediction 0.575246
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