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

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Chemoinformaics analysis of Terchebin


Physiochemical Properties
Molecular Weight 954.664 nRot 7
Heavy Atom Molecular Weight 924.424 nRig 51
Exact Molecular Weight 954.097 nRing 8
Solubility: LogS -1.86 nHRing 3
Solubility: LogP 1.748 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 98 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 68 No. of Aromatic Carbocycles 4
nHetero 27 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 27 No. of Arom Bond 24
nHA 27 APOL 110.128
nHD 14 BPOL 47.4562
Medicinal Chemistry Properties
QED 0.046
Synth 6.882
Natural Product Likeliness 1.137
NR-PPAR-gamma 0.111
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.315
Pgp-sub 0.007
HIA 0.999
CACO-2 -7.065
Distribution
MDCK 0.0000167
BBB 0.002
PPB 0.827498
VDSS 0.417
Metabolism
FU 0.298421
CYP1A2-inh 0.047
CYP1A2-sub 0.009
CYP2c19-inh 0.011
CYP2c19-sub 0.02
CYP2c9-inh 0.386
CYP2c9-sub 0.011
CYP2d6-inh 0
CYP2d6-sub 0.05
CYP3a4-inh 0.03
CYP3a4-sub 0.056
Excretion
CL 4.005
T12 0.935
Toxicity
hERG 0.01
Ames 0.088
ROA 0.001
SkinSen 0.861
Carcinogencity 0.016
EI 0.89
Respiratory 0.003
NR-Aromatase 0.187
Antiviral Prediction
Antiviral Yes
Prediction 0.776666
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