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

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Chemoinformaics analysis of Denfigenin


Physiochemical Properties
Molecular Weight 798.788 nRot 12
Heavy Atom Molecular Weight 748.388 nRig 6
Exact Molecular Weight 798.295 nRing 6
Solubility: LogS -1.077 nHRing 2
Solubility: LogP 0.763 No. of Aliphatic Rings 6
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 106 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 2
No. of Carbon atom 37 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 19 No. of Arom Bond 0
nHA 16 APOL 110.368
nHD 8 BPOL 64.0483
Medicinal Chemistry Properties
QED 0.467
Synth 3.636
Natural Product Likeliness 2.375
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.009
HIA 0.008
CACO-2 -4.507
Distribution
MDCK 0.0000907
BBB 0.879
PPB 0.241923
VDSS 0.762
Metabolism
FU 0.848724
CYP1A2-inh 0.06
CYP1A2-sub 0.135
CYP2c19-inh 0.033
CYP2c19-sub 0.818
CYP2c9-inh 0.014
CYP2c9-sub 0.476
CYP2d6-inh 0.007
CYP2d6-sub 0.608
CYP3a4-inh 0.006
CYP3a4-sub 0.185
Excretion
CL 6
T12 0.694
Toxicity
hERG 0.01
Ames 0.122
ROA 0.039
SkinSen 0.293
Carcinogencity 0.03
EI 0.956
Respiratory 0.356
NR-Aromatase 0.011
Antiviral Prediction
Antiviral Yes
Prediction 0.851853
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