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

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Chemoinformaics analysis of TAXUSPINE-T


Physiochemical Properties
Molecular Weight 712.745 nRot 8
Heavy Atom Molecular Weight 668.393 nRig 34
Exact Molecular Weight 712.273 nRing 5
Solubility: LogS -3.979 nHRing 1
Solubility: LogP 2.242 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 95 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 51 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 37 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 14 APOL 102.357
nHD 2 BPOL 59.7651
Medicinal Chemistry Properties
QED 0.172
Synth 6.533
Natural Product Likeliness 2.396
NR-PPAR-gamma 0.507
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.875
HIA 0.982
CACO-2 -5.345
Distribution
MDCK 0.000105081
BBB 0.77
PPB 0.379447
VDSS 0.897
Metabolism
FU 0.389133
CYP1A2-inh 0.006
CYP1A2-sub 0.035
CYP2c19-inh 0.019
CYP2c19-sub 0.182
CYP2c9-inh 0.05
CYP2c9-sub 0.019
CYP2d6-inh 0.06
CYP2d6-sub 0.047
CYP3a4-inh 0.399
CYP3a4-sub 0.625
Excretion
CL 2.389
T12 0.022
Toxicity
hERG 0.015
Ames 0.028
ROA 0.948
SkinSen 0.01
Carcinogencity 0.151
EI 0.005
Respiratory 0.849
NR-Aromatase 0.192
Antiviral Prediction
Antiviral Yes
Prediction 0.913353
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