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

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Chemoinformaics analysis of Unii-E695J9A64A


Physiochemical Properties
Molecular Weight 309.433 nRot 1
Heavy Atom Molecular Weight 284.233 nRig 23
Exact Molecular Weight 309.196 nRing 6
Solubility: LogS -0.226 nHRing 5
Solubility: LogP 0.147 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 3
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 1 APOL 53.0718
nHD 2 BPOL 27.9302
Medicinal Chemistry Properties
QED 0.616
Synth 5.664
Natural Product Likeliness 1.959
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.999
HIA 0.998
CACO-2 -5.625
Distribution
MDCK 0.0000184
BBB 0.496
PPB 0.475414
VDSS 2.061
Metabolism
FU 0.537644
CYP1A2-inh 0.074
CYP1A2-sub 0.163
CYP2c19-inh 0.038
CYP2c19-sub 0.056
CYP2c9-inh 0.012
CYP2c9-sub 0.268
CYP2d6-inh 0.026
CYP2d6-sub 0.679
CYP3a4-inh 0.075
CYP3a4-sub 0.426
Excretion
CL 4.25
T12 0.953
Toxicity
hERG 0.008
Ames 0.003
ROA 0.95
SkinSen 0.086
Carcinogencity 0.932
EI 0.096
Respiratory 0.978
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.609174
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