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

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Chemoinformaics analysis of Delnudine


Physiochemical Properties
Molecular Weight 363.41 nRot 1
Heavy Atom Molecular Weight 338.21 nRig 29
Exact Molecular Weight 363.168 nRing 3
Solubility: LogS -4.646 nHRing 3
Solubility: LogP 3.125 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 7 APOL 54.3118
nHD 0 BPOL 34.6022
Medicinal Chemistry Properties
QED 0.29
Synth 5.613
Natural Product Likeliness 2.898
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.254
Pgp-sub 0.196
HIA 0.043
CACO-2 -4.921
Distribution
MDCK 0.0000191
BBB 1
PPB 0.826907
VDSS 1.151
Metabolism
FU 0.13044
CYP1A2-inh 0.011
CYP1A2-sub 0.675
CYP2c19-inh 0.143
CYP2c19-sub 0.919
CYP2c9-inh 0.062
CYP2c9-sub 0.164
CYP2d6-inh 0.014
CYP2d6-sub 0.146
CYP3a4-inh 0.793
CYP3a4-sub 0.93
Excretion
CL 4.918
T12 0.15
Toxicity
hERG 0.007
Ames 0.032
ROA 0.969
SkinSen 0.005
Carcinogencity 0.876
EI 0.009
Respiratory 0.765
NR-Aromatase 0.895
Antiviral Prediction
Antiviral Yes
Prediction 0.676871
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