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

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Chemoinformaics analysis of Thapsuine A


Physiochemical Properties
Molecular Weight 1073.28 nRot 11
Heavy Atom Molecular Weight 984.573 nRig 53
Exact Molecular Weight 1072.58 nRing 10
Solubility: LogS -2.269 nHRing 5
Solubility: LogP 0.879 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 163 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 75 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 88 No. of Saturated Hetero Cycles 5
No. of Carbon atom 54 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 21 APOL 165.7
nHD 12 BPOL 103.906
Medicinal Chemistry Properties
QED 0.092
Synth 5.823
Natural Product Likeliness 2.414
NR-PPAR-gamma 0.323
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.873
Pgp-sub 0.025
HIA 0.995
CACO-2 -5.818
Distribution
MDCK 0.000154536
BBB 0.069
PPB 0.648665
VDSS -0.111
Metabolism
FU 0.137631
CYP1A2-inh 0
CYP1A2-sub 0.544
CYP2c19-inh 0
CYP2c19-sub 0.339
CYP2c9-inh 0
CYP2c9-sub 0.022
CYP2d6-inh 0
CYP2d6-sub 0.087
CYP3a4-inh 0.037
CYP3a4-sub 0.011
Excretion
CL 0.216
T12 0.017
Toxicity
hERG 0.012
Ames 0.097
ROA 0.295
SkinSen 0.001
Carcinogencity 0.023
EI 0.001
Respiratory 0.474
NR-Aromatase 0.83
Antiviral Prediction
Antiviral Yes
Prediction 0.885976
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