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

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Chemoinformaics analysis of Delelatine


Physiochemical Properties
Molecular Weight 1225.33 nRot 13
Heavy Atom Molecular Weight 1132.6 nRig 56
Exact Molecular Weight 1224.58 nRing 10
Solubility: LogS -1.101 nHRing 5
Solubility: LogP -1.644 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 177 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 85 No. of Aromatic Carbocycles 0
nHetero 28 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 92 No. of Saturated Hetero Cycles 5
No. of Carbon atom 57 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 28 No. of Arom Bond 0
nHA 28 APOL 178.991
nHD 17 BPOL 110.523
Medicinal Chemistry Properties
QED 0.046
Synth 7.514
Natural Product Likeliness 2.372
NR-PPAR-gamma 0.818
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.11
Pgp-sub 0.158
HIA 1
CACO-2 -6.361
Distribution
MDCK 0.000712382
BBB 0.15
PPB 0.284301
VDSS -0.546
Metabolism
FU 0.274254
CYP1A2-inh 0
CYP1A2-sub 0.044
CYP2c19-inh 0
CYP2c19-sub 0.06
CYP2c9-inh 0
CYP2c9-sub 0.016
CYP2d6-inh 0
CYP2d6-sub 0.04
CYP3a4-inh 0.033
CYP3a4-sub 0.001
Excretion
CL -0.143
T12 0.02
Toxicity
hERG 0.003
Ames 0.039
ROA 0.889
SkinSen 0
Carcinogencity 0.025
EI 0
Respiratory 0.003
NR-Aromatase 0.835
Antiviral Prediction
Antiviral Yes
Prediction 0.818472
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