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

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Chemoinformaics analysis of Torosaflavone


Physiochemical Properties
Molecular Weight 400.383 nRot 2
Heavy Atom Molecular Weight 380.223 nRig 24
Exact Molecular Weight 400.116 nRing 4
Solubility: LogS -4.039 nHRing 2
Solubility: LogP 2.722 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 54.8219
nHD 5 BPOL 24.4041
Medicinal Chemistry Properties
QED 0.441
Synth 3.96
Natural Product Likeliness 2.11
NR-PPAR-gamma 0.979
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.926
HIA 0.637
CACO-2 -5.304
Distribution
MDCK 0.000005
BBB 0.009
PPB 0.973703
VDSS 0.751
Metabolism
FU 0.0548839
CYP1A2-inh 0.2
CYP1A2-sub 0.174
CYP2c19-inh 0.045
CYP2c19-sub 0.066
CYP2c9-inh 0.317
CYP2c9-sub 0.886
CYP2d6-inh 0.041
CYP2d6-sub 0.284
CYP3a4-inh 0.062
CYP3a4-sub 0.116
Excretion
CL 6.053
T12 0.573
Toxicity
hERG 0.046
Ames 0.627
ROA 0.26
SkinSen 0.782
Carcinogencity 0.201
EI 0.351
Respiratory 0.161
NR-Aromatase 0.926
Antiviral Prediction
Antiviral Yes
Prediction 0.945947
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