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

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Chemoinformaics analysis of Flavan-4-Ols


Physiochemical Properties
Molecular Weight 226.275 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 17
Exact Molecular Weight 226.099 nRing 3
Solubility: LogS -3.168 nHRing 1
Solubility: LogP 2.835 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 2 APOL 35.9891
nHD 1 BPOL 15.7809
Medicinal Chemistry Properties
QED 0.808
Synth 2.709
Natural Product Likeliness 1.079
NR-PPAR-gamma 0.635
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.087
Pgp-sub 0.002
HIA 0.077
CACO-2 -4.797
Distribution
MDCK 0.0000128
BBB 0.473
PPB 0.944682
VDSS 1.211
Metabolism
FU 0.0329659
CYP1A2-inh 0.612
CYP1A2-sub 0.826
CYP2c19-inh 0.932
CYP2c19-sub 0.613
CYP2c9-inh 0.686
CYP2c9-sub 0.939
CYP2d6-inh 0.02
CYP2d6-sub 0.865
CYP3a4-inh 0.058
CYP3a4-sub 0.689
Excretion
CL 10.339
T12 0.231
Toxicity
hERG 0.058
Ames 0.428
ROA 0.139
SkinSen 0.264
Carcinogencity 0.43
EI 0.668
Respiratory 0.125
NR-Aromatase 0.171
Antiviral Prediction
Antiviral No
Prediction 0.725536
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