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

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Chemoinformaics analysis of Dracorubin


Physiochemical Properties
Molecular Weight 488.539 nRot 3
Heavy Atom Molecular Weight 464.347 nRig 38
Exact Molecular Weight 488.162 nRing 7
Solubility: LogS -8.292 nHRing 3
Solubility: LogP 7.474 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 37 No. of Aromatic Carbocycles 4
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 29
No. of Oxygen atom 5 No. of Arom Bond 32
nHA 5 APOL 73.453
nHD 0 BPOL 31.889
Medicinal Chemistry Properties
QED 0.188
Synth 3.424
Natural Product Likeliness 1.269
NR-PPAR-gamma 0.954
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 1
Pgp-sub 0.047
HIA 0.005
CACO-2 -4.876
Distribution
MDCK 0.0000228
BBB 0.005
PPB 0.929967
VDSS 0.331
Metabolism
FU 0.0577448
CYP1A2-inh 0.229
CYP1A2-sub 0.915
CYP2c19-inh 0.771
CYP2c19-sub 0.065
CYP2c9-inh 0.877
CYP2c9-sub 0.935
CYP2d6-inh 0.004
CYP2d6-sub 0.907
CYP3a4-inh 0.248
CYP3a4-sub 0.346
Excretion
CL 4.348
T12 0.034
Toxicity
hERG 0.131
Ames 0.814
ROA 0.912
SkinSen 0.644
Carcinogencity 0.487
EI 0.286
Respiratory 0.812
NR-Aromatase 0.924
Antiviral Prediction
Antiviral Yes
Prediction 0.622106
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