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

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Chemoinformaics analysis of BETA-THUJENE


Physiochemical Properties
Molecular Weight 136.238 nRot 1
Heavy Atom Molecular Weight 120.11 nRig 7
Exact Molecular Weight 136.125 nRing 2
Solubility: LogS -3.892 nHRing 0
Solubility: LogP 3.305 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 26 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 1
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 27.3687
nHD 0 BPOL 16.0513
Medicinal Chemistry Properties
QED 0.486
Synth 4.641
Natural Product Likeliness 2.897
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 -4.253
Distribution
MDCK 0.0000258
BBB 0.805
PPB 0.916588
VDSS 1.325
Metabolism
FU 0.132144
CYP1A2-inh 0.394
CYP1A2-sub 0.685
CYP2c19-inh 0.19
CYP2c19-sub 0.935
CYP2c9-inh 0.137
CYP2c9-sub 0.26
CYP2d6-inh 0.11
CYP2d6-sub 0.615
CYP3a4-inh 0.562
CYP3a4-sub 0.378
Excretion
CL 10.257
T12 0.225
Toxicity
hERG 0.007
Ames 0.029
ROA 0.286
SkinSen 0.069
Carcinogencity 0.095
EI 0.964
Respiratory 0.066
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.905851
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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