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

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Chemoinformaics analysis of gaboroquinone A


Physiochemical Properties
Molecular Weight 450.399 nRot 4
Heavy Atom Molecular Weight 432.255 nRig 24
Exact Molecular Weight 450.095 nRing 4
Solubility: LogS -5.039 nHRing 0
Solubility: LogP 4.968 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 3
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 9 No. of Arom Bond 18
nHA 9 APOL 59.3003
nHD 5 BPOL 22.3977
Medicinal Chemistry Properties
QED 0.117
Synth 3.244
Natural Product Likeliness 1.361
NR-PPAR-gamma 0.266
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.91
CACO-2 -5.923
Distribution
MDCK 0.0000046
BBB 0
PPB 0.951201
VDSS 0.451
Metabolism
FU 0.0719555
CYP1A2-inh 0.729
CYP1A2-sub 0.207
CYP2c19-inh 0.049
CYP2c19-sub 0.047
CYP2c9-inh 0.677
CYP2c9-sub 0.57
CYP2d6-inh 0.017
CYP2d6-sub 0.171
CYP3a4-inh 0.076
CYP3a4-sub 0.047
Excretion
CL 1.96
T12 0.367
Toxicity
hERG 0.012
Ames 0.445
ROA 0.016
SkinSen 0.715
Carcinogencity 0.026
EI 0.93
Respiratory 0.142
NR-Aromatase 0.148
Antiviral Prediction
Antiviral Yes
Prediction 0.744198
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