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

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Chemoinformaics analysis of Dihydronitidine


Physiochemical Properties
Molecular Weight 349.386 nRot 2
Heavy Atom Molecular Weight 330.234 nRig 25
Exact Molecular Weight 349.131 nRing 5
Solubility: LogS -7.079 nHRing 2
Solubility: LogP 5.057 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 3
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 5 APOL 52.0471
nHD 0 BPOL 27.7149
Medicinal Chemistry Properties
QED 0.693
Synth 2.53
Natural Product Likeliness 0.808
NR-PPAR-gamma 0.06
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.409
Pgp-sub 0.979
HIA 0.002
CACO-2 -5.025
Distribution
MDCK 0.0000484
BBB 0.179
PPB 0.918169
VDSS 0.721
Metabolism
FU 0.0189009
CYP1A2-inh 0.969
CYP1A2-sub 0.913
CYP2c19-inh 0.969
CYP2c19-sub 0.661
CYP2c9-inh 0.657
CYP2c9-sub 0.911
CYP2d6-inh 0.971
CYP2d6-sub 0.935
CYP3a4-inh 0.883
CYP3a4-sub 0.366
Excretion
CL 13.97
T12 0.176
Toxicity
hERG 0.186
Ames 0.635
ROA 0.055
SkinSen 0.879
Carcinogencity 0.894
EI 0.044
Respiratory 0.867
NR-Aromatase 0.685
Antiviral Prediction
Antiviral Yes
Prediction 0.806973
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