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

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Chemoinformaics analysis of Tuberoside T


Physiochemical Properties
Molecular Weight 1033.21 nRot 14
Heavy Atom Molecular Weight 948.54 nRig 48
Exact Molecular Weight 1032.55 nRing 9
Solubility: LogS -2.172 nHRing 5
Solubility: LogP -0.413 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 156 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 72 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 4
No. of Carbon atom 51 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 21 APOL 158.023
nHD 12 BPOL 99.8934
Medicinal Chemistry Properties
QED 0.093
Synth 6.699
Natural Product Likeliness 1.777
NR-PPAR-gamma 0.128
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.98
Pgp-sub 0.121
HIA 0.998
CACO-2 -5.946
Distribution
MDCK 0.000516602
BBB 0.078
PPB 0.579884
VDSS -0.091
Metabolism
FU 0.0853289
CYP1A2-inh 0
CYP1A2-sub 0.03
CYP2c19-inh 0
CYP2c19-sub 0.051
CYP2c9-inh 0
CYP2c9-sub 0.041
CYP2d6-inh 0
CYP2d6-sub 0.098
CYP3a4-inh 0.003
CYP3a4-sub 0.033
Excretion
CL 0.21
T12 0.037
Toxicity
hERG 0.057
Ames 0.081
ROA 0.84
SkinSen 0.003
Carcinogencity 0.018
EI 0.001
Respiratory 0.043
NR-Aromatase 0.599
Antiviral Prediction
Antiviral Yes
Prediction 0.847959
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