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

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Chemoinformaics analysis of Unii-E09X2254A7


Physiochemical Properties
Molecular Weight 413.646 nRot 1
Heavy Atom Molecular Weight 370.302 nRig 29
Exact Molecular Weight 413.329 nRing 6
Solubility: LogS -4.828 nHRing 2
Solubility: LogP 4.546 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 43 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 5
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 76.4661
nHD 2 BPOL 44.8479
Medicinal Chemistry Properties
QED 0.616
Synth 5.041
Natural Product Likeliness 2.571
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.096
Pgp-sub 0.992
HIA 0.033
CACO-2 -4.778
Distribution
MDCK 0.00000526
BBB 0.324
PPB 0.875453
VDSS 1.242
Metabolism
FU 0.0390508
CYP1A2-inh 0.044
CYP1A2-sub 0.108
CYP2c19-inh 0.032
CYP2c19-sub 0.773
CYP2c9-inh 0.03
CYP2c9-sub 0.058
CYP2d6-inh 0.887
CYP2d6-sub 0.854
CYP3a4-inh 0.829
CYP3a4-sub 0.596
Excretion
CL 11.009
T12 0.428
Toxicity
hERG 0.295
Ames 0.016
ROA 0.004
SkinSen 0.951
Carcinogencity 0.576
EI 0.104
Respiratory 0.944
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.616731
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