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

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Chemoinformaics analysis of bombaxquinone B


Physiochemical Properties
Molecular Weight 288.299 nRot 3
Heavy Atom Molecular Weight 272.171 nRig 13
Exact Molecular Weight 288.1 nRing 2
Solubility: LogS -3.828 nHRing 0
Solubility: LogP 3.936 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 41.3987
nHD 1 BPOL 20.3913
Medicinal Chemistry Properties
QED 0.596
Synth 3.182
Natural Product Likeliness 1.764
NR-PPAR-gamma 0.774
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.025
CACO-2 -4.928
Distribution
MDCK 0.0000081
BBB 0.005
PPB 0.956642
VDSS 0.793
Metabolism
FU 0.0511026
CYP1A2-inh 0.906
CYP1A2-sub 0.912
CYP2c19-inh 0.07
CYP2c19-sub 0.139
CYP2c9-inh 0.62
CYP2c9-sub 0.685
CYP2d6-inh 0.345
CYP2d6-sub 0.217
CYP3a4-inh 0.194
CYP3a4-sub 0.132
Excretion
CL 5.621
T12 0.603
Toxicity
hERG 0.005
Ames 0.48
ROA 0.16
SkinSen 0.84
Carcinogencity 0.045
EI 0.94
Respiratory 0.701
NR-Aromatase 0.802
Antiviral Prediction
Antiviral Yes
Prediction 0.762389
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