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

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Chemoinformaics analysis of Orientalidine


Physiochemical Properties
Molecular Weight 397.427 nRot 2
Heavy Atom Molecular Weight 374.243 nRig 30
Exact Molecular Weight 397.153 nRing 6
Solubility: LogS -2.615 nHRing 4
Solubility: LogP 2.626 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 57.9882
nHD 0 BPOL 35.1998
Medicinal Chemistry Properties
QED 0.772
Synth 3.623
Natural Product Likeliness 0.892
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.062
Pgp-sub 0.047
HIA 0.001
CACO-2 -5.208
Distribution
MDCK 0.0000306
BBB 0.883
PPB 0.87596
VDSS 1.044
Metabolism
FU 0.0581512
CYP1A2-inh 0.326
CYP1A2-sub 0.968
CYP2c19-inh 0.562
CYP2c19-sub 0.895
CYP2c9-inh 0.018
CYP2c9-sub 0.752
CYP2d6-inh 0.648
CYP2d6-sub 0.895
CYP3a4-inh 0.783
CYP3a4-sub 0.902
Excretion
CL 14.485
T12 0.409
Toxicity
hERG 0.037
Ames 0.281
ROA 0.347
SkinSen 0.507
Carcinogencity 0.911
EI 0.021
Respiratory 0.952
NR-Aromatase 0.365
Antiviral Prediction
Antiviral Yes
Prediction 0.751146
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