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

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Chemoinformaics analysis of 4- hydroxysesamin


Physiochemical Properties
Molecular Weight 370.357 nRot 2
Heavy Atom Molecular Weight 352.213 nRig 29
Exact Molecular Weight 370.105 nRing 6
Solubility: LogS -4.326 nHRing 4
Solubility: LogP 2.382 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 51.0163
nHD 1 BPOL 28.4737
Medicinal Chemistry Properties
QED 0.871
Synth 4.123
Natural Product Likeliness 1.464
NR-PPAR-gamma 0
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.387
Pgp-sub 0.002
HIA 0.002
CACO-2 -5.079
Distribution
MDCK 0.0000502
BBB 0.108
PPB 0.97459
VDSS 1.136
Metabolism
FU 0.0303622
CYP1A2-inh 0.211
CYP1A2-sub 0.287
CYP2c19-inh 0.904
CYP2c19-sub 0.339
CYP2c9-inh 0.635
CYP2c9-sub 0.817
CYP2d6-inh 0.97
CYP2d6-sub 0.911
CYP3a4-inh 0.96
CYP3a4-sub 0.544
Excretion
CL 14.526
T12 0.09
Toxicity
hERG 0.057
Ames 0.725
ROA 0.317
SkinSen 0.077
Carcinogencity 0.891
EI 0.026
Respiratory 0.333
NR-Aromatase 0.131
Antiviral Prediction
Antiviral Yes
Prediction 0.694379
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