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

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Chemoinformaics analysis of tyloindicine E


Physiochemical Properties
Molecular Weight 349.43 nRot 2
Heavy Atom Molecular Weight 326.246 nRig 25
Exact Molecular Weight 349.168 nRing 5
Solubility: LogS -3.536 nHRing 2
Solubility: LogP 4.216 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 3
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 3 No. of Arom Bond 16
nHA 4 APOL 55.5822
nHD 1 BPOL 28.2558
Medicinal Chemistry Properties
QED 0.703
Synth 2.972
Natural Product Likeliness 0.753
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.406
Pgp-sub 0.506
HIA 0.007
CACO-2 -4.983
Distribution
MDCK 0.0000192
BBB 0.911
PPB 0.876398
VDSS 1.397
Metabolism
FU 0.0575435
CYP1A2-inh 0.852
CYP1A2-sub 0.97
CYP2c19-inh 0.079
CYP2c19-sub 0.881
CYP2c9-inh 0.008
CYP2c9-sub 0.666
CYP2d6-inh 0.968
CYP2d6-sub 0.93
CYP3a4-inh 0.023
CYP3a4-sub 0.739
Excretion
CL 11.436
T12 0.303
Toxicity
hERG 0.755
Ames 0.842
ROA 0.531
SkinSen 0.952
Carcinogencity 0.411
EI 0.019
Respiratory 0.948
NR-Aromatase 0.609
Antiviral Prediction
Antiviral Yes
Prediction 0.735461
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