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

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Chemoinformaics analysis of THUJIC-ACID


Physiochemical Properties
Molecular Weight 164.204 nRot 1
Heavy Atom Molecular Weight 152.108 nRig 8
Exact Molecular Weight 164.084 nRing 1
Solubility: LogS -2.878 nHRing 0
Solubility: LogP 2.825 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 26.3055
nHD 1 BPOL 12.9065
Medicinal Chemistry Properties
QED 0.644
Synth 3.341
Natural Product Likeliness 1.696
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 0.01
CACO-2 -4.639
Distribution
MDCK 0.0000279
BBB 0.252
PPB 0.854085
VDSS 0.458
Metabolism
FU 0.203852
CYP1A2-inh 0.028
CYP1A2-sub 0.104
CYP2c19-inh 0.033
CYP2c19-sub 0.072
CYP2c9-inh 0.149
CYP2c9-sub 0.521
CYP2d6-inh 0.395
CYP2d6-sub 0.197
CYP3a4-inh 0.023
CYP3a4-sub 0.191
Excretion
CL 1.116
T12 0.821
Toxicity
hERG 0.043
Ames 0.053
ROA 0.96
SkinSen 0.957
Carcinogencity 0.842
EI 0.978
Respiratory 0.952
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.922081
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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