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

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Chemoinformaics analysis of Thesinine


Physiochemical Properties
Molecular Weight 287.359 nRot 4
Heavy Atom Molecular Weight 266.191 nRig 17
Exact Molecular Weight 287.152 nRing 3
Solubility: LogS -2.673 nHRing 2
Solubility: LogP 3.084 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 2
No. of Carbon atom 17 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 45.8987
nHD 1 BPOL 25.3813
Medicinal Chemistry Properties
QED 0.682
Synth 3.034
Natural Product Likeliness 0.775
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.667
HIA 0.03
CACO-2 -4.879
Distribution
MDCK 0.0000241
BBB 0.759
PPB 0.707036
VDSS 3.238
Metabolism
FU 0.33281
CYP1A2-inh 0.14
CYP1A2-sub 0.47
CYP2c19-inh 0.079
CYP2c19-sub 0.617
CYP2c9-inh 0.013
CYP2c9-sub 0.088
CYP2d6-inh 0.967
CYP2d6-sub 0.903
CYP3a4-inh 0.007
CYP3a4-sub 0.371
Excretion
CL 13.283
T12 0.874
Toxicity
hERG 0.64
Ames 0.039
ROA 0.487
SkinSen 0.958
Carcinogencity 0.551
EI 0.059
Respiratory 0.826
NR-Aromatase 0.038
Antiviral Prediction
Antiviral Yes
Prediction 0.690346
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