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

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Chemoinformaics analysis of gamma-Thujaplicin


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 -2.144 nHRing 0
Solubility: LogP 1.954 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
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 7
No. of Oxygen atom 2 No. of Arom Bond 7
nHA 2 APOL 26.3055
nHD 1 BPOL 12.9065
Medicinal Chemistry Properties
QED 0.688
Synth 1.879
Natural Product Likeliness 0.492
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.446
Distribution
MDCK 0.0000231
BBB 0.541
PPB 0.86668
VDSS 0.552
Metabolism
FU 0.15905
CYP1A2-inh 0.889
CYP1A2-sub 0.907
CYP2c19-inh 0.559
CYP2c19-sub 0.556
CYP2c9-inh 0.315
CYP2c9-sub 0.824
CYP2d6-inh 0.667
CYP2d6-sub 0.652
CYP3a4-inh 0.111
CYP3a4-sub 0.479
Excretion
CL 3.679
T12 0.659
Toxicity
hERG 0.014
Ames 0.271
ROA 0.294
SkinSen 0.448
Carcinogencity 0.518
EI 0.987
Respiratory 0.699
NR-Aromatase 0.722
Antiviral Prediction
Antiviral No
Prediction 0.889062
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