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

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Chemoinformaics analysis of Rosmaquinone


Physiochemical Properties
Molecular Weight 344.407 nRot 1
Heavy Atom Molecular Weight 320.215 nRig 21
Exact Molecular Weight 344.162 nRing 4
Solubility: LogS -3.908 nHRing 1
Solubility: LogP 3.738 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 53.413
nHD 1 BPOL 28.417
Medicinal Chemistry Properties
QED 0.602
Synth 4.862
Natural Product Likeliness 2.552
NR-PPAR-gamma 0.965
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.189
Pgp-sub 0.001
HIA 0.014
CACO-2 -4.723
Distribution
MDCK 0.000022
BBB 0.289
PPB 0.992579
VDSS 0.436
Metabolism
FU 0.0160822
CYP1A2-inh 0.092
CYP1A2-sub 0.764
CYP2c19-inh 0.474
CYP2c19-sub 0.727
CYP2c9-inh 0.772
CYP2c9-sub 0.865
CYP2d6-inh 0.12
CYP2d6-sub 0.31
CYP3a4-inh 0.4
CYP3a4-sub 0.408
Excretion
CL 1.262
T12 0.165
Toxicity
hERG 0.005
Ames 0.092
ROA 0.822
SkinSen 0.776
Carcinogencity 0.072
EI 0.691
Respiratory 0.061
NR-Aromatase 0.931
Antiviral Prediction
Antiviral No
Prediction 0.567892
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