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

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Chemoinformaics analysis of THUJANE


Physiochemical Properties
Molecular Weight 138.254 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 138.141 nRing 2
Solubility: LogS -4.293 nHRing 0
Solubility: LogP 3.751 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 28.7023
nHD 0 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.522
Synth 4.116
Natural Product Likeliness 2.87
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.362
Distribution
MDCK 0.0000211
BBB 0.77
PPB 0.931774
VDSS 1.767
Metabolism
FU 0.0875845
CYP1A2-inh 0.513
CYP1A2-sub 0.722
CYP2c19-inh 0.246
CYP2c19-sub 0.942
CYP2c9-inh 0.285
CYP2c9-sub 0.427
CYP2d6-inh 0.035
CYP2d6-sub 0.548
CYP3a4-inh 0.205
CYP3a4-sub 0.298
Excretion
CL 14.938
T12 0.22
Toxicity
hERG 0.019
Ames 0.024
ROA 0.056
SkinSen 0.285
Carcinogencity 0.088
EI 0.975
Respiratory 0.254
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.922983
OSADHI

A database of all the medicinal plants having PAN India presence.
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