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

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Chemoinformaics analysis of Tellimagradin I


Physiochemical Properties
Molecular Weight 786.56 nRot 7
Heavy Atom Molecular Weight 760.352 nRig 27
Exact Molecular Weight 786.092 nRing 5
Solubility: LogS -5.822 nHRing 1
Solubility: LogP 6.493 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 56 No. of Aromatic Carbocycles 4
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 34 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 22 No. of Arom Bond 24
nHA 22 APOL 91.7606
nHD 13 BPOL 37.3674
Medicinal Chemistry Properties
QED 0.326
Synth 4.746
Natural Product Likeliness 3.092
NR-PPAR-gamma 0.038
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.832
Pgp-sub 0
HIA 0.006
CACO-2 -4.964
Distribution
MDCK 0.0000153
BBB 0.669
PPB 0.983399
VDSS 1.064
Metabolism
FU 0.0192952
CYP1A2-inh 0.019
CYP1A2-sub 0.53
CYP2c19-inh 0.066
CYP2c19-sub 0.966
CYP2c9-inh 0.136
CYP2c9-sub 0.152
CYP2d6-inh 0.033
CYP2d6-sub 0.592
CYP3a4-inh 0.411
CYP3a4-sub 0.807
Excretion
CL 16.431
T12 0.01
Toxicity
hERG 0.004
Ames 0.014
ROA 0.257
SkinSen 0.012
Carcinogencity 0.026
EI 0.062
Respiratory 0.968
NR-Aromatase 0.743
Antiviral Prediction
Antiviral Yes
Prediction 0.798355
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