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

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Chemoinformaics analysis of xylosmacin


Physiochemical Properties
Molecular Weight 406.387 nRot 6
Heavy Atom Molecular Weight 384.211 nRig 19
Exact Molecular Weight 406.126 nRing 3
Solubility: LogS -2.302 nHRing 1
Solubility: LogP 0.83 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 55.2874
nHD 5 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.416
Synth 3.488
Natural Product Likeliness 1.361
NR-PPAR-gamma 0.053
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.011
HIA 0.84
CACO-2 -5.786
Distribution
MDCK 0.0000485
BBB 0.796
PPB 0.911611
VDSS 0.385
Metabolism
FU 0.0906808
CYP1A2-inh 0.07
CYP1A2-sub 0.034
CYP2c19-inh 0.022
CYP2c19-sub 0.077
CYP2c9-inh 0.003
CYP2c9-sub 0.12
CYP2d6-inh 0.106
CYP2d6-sub 0.29
CYP3a4-inh 0.007
CYP3a4-sub 0.066
Excretion
CL 5.924
T12 0.818
Toxicity
hERG 0.025
Ames 0.206
ROA 0.014
SkinSen 0.09
Carcinogencity 0.645
EI 0.073
Respiratory 0.014
NR-Aromatase 0.486
Antiviral Prediction
Antiviral Yes
Prediction 0.578263
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