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Chemoinformaics analysis of  Taxuspine-L


Physiochemical Properties
Molecular Weight 798.835 nRot 10
Heavy Atom Molecular Weight 748.435 nRig 35
Exact Molecular Weight 798.31 nRing 5
Solubility: LogS -4.007 nHRing 1
Solubility: LogP 2.642 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 107 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 57 No. of Aromatic Carbocycles 1
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 3
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 16 No. of Arom Bond 6
nHA 16 APOL 114.642
nHD 1 BPOL 70.1244
Medicinal Chemistry Properties
QED 0.156
Synth 6.723
Natural Product Likeliness 1.967
NR-PPAR-gamma 0.539
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.379
HIA 0.981
CACO-2 -5.241
Distribution
MDCK 0.000214022
BBB 0.645
PPB 0.349239
VDSS 1.423
Metabolism
FU 0.330135
CYP1A2-inh 0.007
CYP1A2-sub 0.01
CYP2c19-inh 0.011
CYP2c19-sub 0.061
CYP2c9-inh 0.087
CYP2c9-sub 0.013
CYP2d6-inh 0.393
CYP2d6-sub 0.04
CYP3a4-inh 0.363
CYP3a4-sub 0.389
Excretion
CL 2.523
T12 0.01
Toxicity
hERG 0.028
Ames 0.018
ROA 0.961
SkinSen 0.013
Carcinogencity 0.046
EI 0.005
Respiratory 0.381
NR-Aromatase 0.061
Antiviral Prediction
Antiviral Yes
Prediction 0.878182
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