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

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Chemoinformaics analysis of Sesebrin


Physiochemical Properties
Molecular Weight 344.407 nRot 6
Heavy Atom Molecular Weight 320.215 nRig 16
Exact Molecular Weight 344.162 nRing 3
Solubility: LogS -4.982 nHRing 2
Solubility: LogP 4.542 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 53.413
nHD 0 BPOL 31.889
Medicinal Chemistry Properties
QED 0.452
Synth 3.391
Natural Product Likeliness 1.915
NR-PPAR-gamma 0.018
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.66
Pgp-sub 0.008
HIA 0.01
CACO-2 -4.682
Distribution
MDCK 0.0000192
BBB 0.019
PPB 0.800697
VDSS 1.505
Metabolism
FU 0.105679
CYP1A2-inh 0.773
CYP1A2-sub 0.9
CYP2c19-inh 0.576
CYP2c19-sub 0.577
CYP2c9-inh 0.556
CYP2c9-sub 0.775
CYP2d6-inh 0.338
CYP2d6-sub 0.823
CYP3a4-inh 0.258
CYP3a4-sub 0.441
Excretion
CL 13.042
T12 0.203
Toxicity
hERG 0.026
Ames 0.224
ROA 0.061
SkinSen 0.178
Carcinogencity 0.576
EI 0.027
Respiratory 0.905
NR-Aromatase 0.843
Antiviral Prediction
Antiviral No
Prediction 0.569358
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