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

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Chemoinformaics analysis of Unii-J6aya4cofq


Physiochemical Properties
Molecular Weight 353.415 nRot 0
Heavy Atom Molecular Weight 326.199 nRig 22
Exact Molecular Weight 353.184 nRing 3
Solubility: LogS -1.787 nHRing 3
Solubility: LogP 0.494 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 3
No. of Carbon atom 18 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 7 APOL 53.9754
nHD 2 BPOL 34.0046
Medicinal Chemistry Properties
QED 0.476
Synth 5.16
Natural Product Likeliness 2.471
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.976
Pgp-sub 0.039
HIA 0.032
CACO-2 -4.918
Distribution
MDCK 0.000045
BBB 0.247
PPB 0.293078
VDSS 1.202
Metabolism
FU 0.55075
CYP1A2-inh 0.045
CYP1A2-sub 0.091
CYP2c19-inh 0.025
CYP2c19-sub 0.614
CYP2c9-inh 0.006
CYP2c9-sub 0.092
CYP2d6-inh 0.153
CYP2d6-sub 0.289
CYP3a4-inh 0.065
CYP3a4-sub 0.404
Excretion
CL 3.985
T12 0.748
Toxicity
hERG 0.053
Ames 0.018
ROA 0.035
SkinSen 0.596
Carcinogencity 0.227
EI 0.063
Respiratory 0.136
NR-Aromatase 0.621
Antiviral Prediction
Antiviral Yes
Prediction 0.784454
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