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

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Chemoinformaics analysis of Dianthalexin


Physiochemical Properties
Molecular Weight 239.23 nRot 1
Heavy Atom Molecular Weight 230.158 nRig 8
Exact Molecular Weight 239.058 nRing 3
Solubility: LogS -2.014 nHRing 1
Solubility: LogP 1.919 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 17
nHA 4 APOL 32.8871
nHD 1 BPOL 12.7729
Medicinal Chemistry Properties
QED 0.688
Synth 1.975
Natural Product Likeliness 0.512
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.01
HIA 0.003
CACO-2 -4.443
Distribution
MDCK 0.0000242
BBB 0.713
PPB 0.845892
VDSS 0.645
Metabolism
FU 0.152635
CYP1A2-inh 0.922
CYP1A2-sub 0.917
CYP2c19-inh 0.534
CYP2c19-sub 0.561
CYP2c9-inh 0.359
CYP2c9-sub 0.797
CYP2d6-inh 0.586
CYP2d6-sub 0.58
CYP3a4-inh 0.147
CYP3a4-sub 0.329
Excretion
CL 3.566
T12 0.672
Toxicity
hERG 0.016
Ames 0.198
ROA 0.268
SkinSen 0.452
Carcinogencity 0.225
EI 0.985
Respiratory 0.637
NR-Aromatase 0.176
Antiviral Prediction
Antiviral Yes
Prediction 0.711595
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