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

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Chemoinformaics analysis of Unii-67V8EQ6Y2Q


Physiochemical Properties
Molecular Weight 400.515 nRot 3
Heavy Atom Molecular Weight 368.259 nRig 23
Exact Molecular Weight 400.225 nRing 4
Solubility: LogS -4.745 nHRing 1
Solubility: LogP 3.801 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 65.4274
nHD 2 BPOL 36.4426
Medicinal Chemistry Properties
QED 0.757
Synth 4.04
Natural Product Likeliness 1.984
NR-PPAR-gamma 0.054
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.985
Pgp-sub 0.824
HIA 0.004
CACO-2 -4.748
Distribution
MDCK 0.0000218
BBB 0.043
PPB 0.952921
VDSS 0.918
Metabolism
FU 0.0565903
CYP1A2-inh 0.241
CYP1A2-sub 0.604
CYP2c19-inh 0.249
CYP2c19-sub 0.708
CYP2c9-inh 0.269
CYP2c9-sub 0.886
CYP2d6-inh 0.533
CYP2d6-sub 0.878
CYP3a4-inh 0.2
CYP3a4-sub 0.418
Excretion
CL 9.261
T12 0.137
Toxicity
hERG 0.277
Ames 0.014
ROA 0.271
SkinSen 0.272
Carcinogencity 0.043
EI 0.202
Respiratory 0.962
NR-Aromatase 0.507
Antiviral Prediction
Antiviral Yes
Prediction 0.663847
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