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

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Chemoinformaics analysis of Tenuifolin


Physiochemical Properties
Molecular Weight 680.832 nRot 6
Heavy Atom Molecular Weight 624.384 nRig 34
Exact Molecular Weight 680.377 nRing 6
Solubility: LogS -2.501 nHRing 1
Solubility: LogP 1.133 No. of Aliphatic Rings 6
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 104 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 10 APOL 107.084
nHD 8 BPOL 61.3876
Medicinal Chemistry Properties
QED 0.15
Synth 5.595
Natural Product Likeliness 2.945
NR-PPAR-gamma 0.031
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.008
HIA 0.836
CACO-2 -6.163
Distribution
MDCK 0.0000139
BBB 0.092
PPB 0.812998
VDSS 0.348
Metabolism
FU 0.0821745
CYP1A2-inh 0.003
CYP1A2-sub 0.238
CYP2c19-inh 0.002
CYP2c19-sub 0.289
CYP2c9-inh 0.005
CYP2c9-sub 0.063
CYP2d6-inh 0.004
CYP2d6-sub 0.059
CYP3a4-inh 0.077
CYP3a4-sub 0.026
Excretion
CL 1.017
T12 0.835
Toxicity
hERG 0.024
Ames 0.064
ROA 0.087
SkinSen 0.012
Carcinogencity 0.039
EI 0.015
Respiratory 0.661
NR-Aromatase 0.658
Antiviral Prediction
Antiviral Yes
Prediction 0.811992
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