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

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Chemoinformaics analysis of TEPHRORIN A


Physiochemical Properties
Molecular Weight 426.465 nRot 4
Heavy Atom Molecular Weight 400.257 nRig 24
Exact Molecular Weight 426.168 nRing 4
Solubility: LogS -4.012 nHRing 2
Solubility: LogP 3.123 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 57 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 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 24 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 63.0306
nHD 1 BPOL 34.7634
Medicinal Chemistry Properties
QED 0.748
Synth 3.958
Natural Product Likeliness 1.944
NR-PPAR-gamma 0.373
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.966
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.842
Distribution
MDCK 0.0000252
BBB 0.596
PPB 0.864204
VDSS 0.68
Metabolism
FU 0.117705
CYP1A2-inh 0.021
CYP1A2-sub 0.152
CYP2c19-inh 0.261
CYP2c19-sub 0.77
CYP2c9-inh 0.631
CYP2c9-sub 0.666
CYP2d6-inh 0.02
CYP2d6-sub 0.447
CYP3a4-inh 0.385
CYP3a4-sub 0.777
Excretion
CL 4.227
T12 0.205
Toxicity
hERG 0.042
Ames 0.418
ROA 0.789
SkinSen 0.063
Carcinogencity 0.303
EI 0.011
Respiratory 0.083
NR-Aromatase 0.711
Antiviral Prediction
Antiviral Yes
Prediction 0.701543
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