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

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Chemoinformaics analysis of Tephrosin


Physiochemical Properties
Molecular Weight 410.422 nRot 2
Heavy Atom Molecular Weight 388.246 nRig 27
Exact Molecular Weight 410.137 nRing 5
Solubility: LogS -4.834 nHRing 3
Solubility: LogP 3.885 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 58.6934
nHD 1 BPOL 31.6186
Medicinal Chemistry Properties
QED 0.814
Synth 3.853
Natural Product Likeliness 2.553
NR-PPAR-gamma 0.272
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0
HIA 0.012
CACO-2 -4.811
Distribution
MDCK 0.000022
BBB 0.277
PPB 0.921365
VDSS 0.904
Metabolism
FU 0.0918215
CYP1A2-inh 0.243
CYP1A2-sub 0.807
CYP2c19-inh 0.784
CYP2c19-sub 0.828
CYP2c9-inh 0.838
CYP2c9-sub 0.726
CYP2d6-inh 0.735
CYP2d6-sub 0.676
CYP3a4-inh 0.898
CYP3a4-sub 0.882
Excretion
CL 3.985
T12 0.211
Toxicity
hERG 0.283
Ames 0.39
ROA 0.427
SkinSen 0.497
Carcinogencity 0.893
EI 0.016
Respiratory 0.63
NR-Aromatase 0.904
Antiviral Prediction
Antiviral Yes
Prediction 0.717036
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