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

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Chemoinformaics analysis of beta-thujaplicin


Physiochemical Properties
Molecular Weight 218.3 nRot 4
Heavy Atom Molecular Weight 200.156 nRig 1
Exact Molecular Weight 218.142 nRing 2
Solubility: LogS -1.89 nHRing 1
Solubility: LogP 2.674 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 36.7143
nHD 1 BPOL 22.0737
Medicinal Chemistry Properties
QED 0.444
Synth 2.262
Natural Product Likeliness 2.325
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.13
HIA 0.004
CACO-2 -4.156
Distribution
MDCK 0.0000339
BBB 0.955
PPB 0.840385
VDSS 1.005
Metabolism
FU 0.245911
CYP1A2-inh 0.742
CYP1A2-sub 0.452
CYP2c19-inh 0.072
CYP2c19-sub 0.176
CYP2c9-inh 0.047
CYP2c9-sub 0.847
CYP2d6-inh 0.011
CYP2d6-sub 0.252
CYP3a4-inh 0.03
CYP3a4-sub 0.123
Excretion
CL 8.868
T12 0.813
Toxicity
hERG 0.023
Ames 0.014
ROA 0.071
SkinSen 0.947
Carcinogencity 0.156
EI 0.988
Respiratory 0.161
NR-Aromatase 0.014
Antiviral Prediction
Antiviral No
Prediction 0.552338
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A database of all the medicinal plants having PAN India presence.
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