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

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Chemoinformaics analysis of Traxillagenin


Physiochemical Properties
Molecular Weight 402.443 nRot 8
Heavy Atom Molecular Weight 376.235 nRig 18
Exact Molecular Weight 402.168 nRing 3
Solubility: LogS -4.386 nHRing 1
Solubility: LogP 2.794 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 59.6906
nHD 1 BPOL 35.6314
Medicinal Chemistry Properties
QED 0.68
Synth 3.172
Natural Product Likeliness 1.392
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.952
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.731
Distribution
MDCK 0.000026
BBB 0.067
PPB 0.912408
VDSS 0.659
Metabolism
FU 0.0802325
CYP1A2-inh 0.398
CYP1A2-sub 0.829
CYP2c19-inh 0.745
CYP2c19-sub 0.895
CYP2c9-inh 0.812
CYP2c9-sub 0.76
CYP2d6-inh 0.202
CYP2d6-sub 0.914
CYP3a4-inh 0.937
CYP3a4-sub 0.901
Excretion
CL 11.702
T12 0.827
Toxicity
hERG 0.246
Ames 0.049
ROA 0.037
SkinSen 0.913
Carcinogencity 0.083
EI 0.143
Respiratory 0.504
NR-Aromatase 0.669
Antiviral Prediction
Antiviral No
Prediction 0.597782
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