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

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Chemoinformaics analysis of danielone


Physiochemical Properties
Molecular Weight 212.201 nRot 4
Heavy Atom Molecular Weight 200.105 nRig 7
Exact Molecular Weight 212.068 nRing 1
Solubility: LogS -1.769 nHRing 0
Solubility: LogP 0.456 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 28.7115
nHD 2 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.714
Synth 2.033
Natural Product Likeliness 0.777
NR-PPAR-gamma 0.19
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.004
HIA 0.017
CACO-2 -4.822
Distribution
MDCK 0.0000166
BBB 0.891
PPB 0.394512
VDSS 0.808
Metabolism
FU 0.417685
CYP1A2-inh 0.316
CYP1A2-sub 0.655
CYP2c19-inh 0.024
CYP2c19-sub 0.546
CYP2c9-inh 0.01
CYP2c9-sub 0.393
CYP2d6-inh 0.01
CYP2d6-sub 0.367
CYP3a4-inh 0.016
CYP3a4-sub 0.221
Excretion
CL 8.414
T12 0.934
Toxicity
hERG 0.063
Ames 0.105
ROA 0.056
SkinSen 0.59
Carcinogencity 0.034
EI 0.978
Respiratory 0.485
NR-Aromatase 0.623
Antiviral Prediction
Antiviral No
Prediction 0.875199
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