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

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Chemoinformaics analysis of TERNATIN D1


Physiochemical Properties
Molecular Weight 1784.58 nRot 31
Heavy Atom Molecular Weight 1696.88 nRig 82
Exact Molecular Weight 1783.46 nRing 12
Solubility: LogS -2.769 nHRing 6
Solubility: LogP 0.936 No. of Aliphatic Rings 8
Acid Count 2 No. of Aromatic Rings 4
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 214 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 127 No. of Aromatic Carbocycles 4
nHetero 43 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 87 No. of Saturated Hetero Cycles 5
No. of Carbon atom 84 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 34
No. of Oxygen atom 43 No. of Arom Bond 34
nHA 40 APOL 232.777
nHD 21 BPOL 120.263
Medicinal Chemistry Properties
QED 0.007
Synth 6.338
Natural Product Likeliness 0.575
NR-PPAR-gamma 0.997
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -7.03
Distribution
MDCK 0.000264539
BBB 0.112
PPB 1.04898
VDSS 0.246
Metabolism
FU 0.0799255
CYP1A2-inh 0.001
CYP1A2-sub 0
CYP2c19-inh 0.004
CYP2c19-sub 0.028
CYP2c9-inh 0.001
CYP2c9-sub 0.926
CYP2d6-inh 0
CYP2d6-sub 0.114
CYP3a4-inh 0.014
CYP3a4-sub 0
Excretion
CL -0.346
T12 0.231
Toxicity
hERG 0.004
Ames 0.081
ROA 0.044
SkinSen 0.011
Carcinogencity 0.252
EI 0.001
Respiratory 0
NR-Aromatase 0.321
Antiviral Prediction
Antiviral Yes
Prediction 0.799406
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