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

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Chemoinformaics analysis of Tremasperin


Physiochemical Properties
Molecular Weight 650.586 nRot 8
Heavy Atom Molecular Weight 616.314 nRig 31
Exact Molecular Weight 650.185 nRing 5
Solubility: LogS -3.653 nHRing 3
Solubility: LogP 0.86 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 85.603
nHD 8 BPOL 46.261
Medicinal Chemistry Properties
QED 0.128
Synth 4.765
Natural Product Likeliness 1.755
NR-PPAR-gamma 0.044
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.999
HIA 0.897
CACO-2 -6.459
Distribution
MDCK 0.0000636
BBB 0.106
PPB 0.707019
VDSS 0.481
Metabolism
FU 0.174841
CYP1A2-inh 0.048
CYP1A2-sub 0.031
CYP2c19-inh 0.021
CYP2c19-sub 0.074
CYP2c9-inh 0.006
CYP2c9-sub 0.213
CYP2d6-inh 0.023
CYP2d6-sub 0.149
CYP3a4-inh 0.038
CYP3a4-sub 0.008
Excretion
CL 1.244
T12 0.48
Toxicity
hERG 0.172
Ames 0.769
ROA 0.03
SkinSen 0.099
Carcinogencity 0.128
EI 0.011
Respiratory 0.025
NR-Aromatase 0.824
Antiviral Prediction
Antiviral Yes
Prediction 0.88378
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