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

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Chemoinformaics analysis of Ac1q4uyy


Physiochemical Properties
Molecular Weight 275.331 nRot 0
Heavy Atom Molecular Weight 260.211 nRig 22
Exact Molecular Weight 275.118 nRing 4
Solubility: LogS -5.094 nHRing 1
Solubility: LogP 3.839 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 18
No. of Oxygen atom 1 No. of Arom Bond 20
nHA 2 APOL 43.0639
nHD 0 BPOL 19.6341
Medicinal Chemistry Properties
QED 0.28
Synth 2.582
Natural Product Likeliness -0.46
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.687
Pgp-sub 0.999
HIA 0.009
CACO-2 -4.773
Distribution
MDCK 0.0000191
BBB 0.965
PPB 0.893192
VDSS 1.229
Metabolism
FU 0.0854497
CYP1A2-inh 0.986
CYP1A2-sub 0.937
CYP2c19-inh 0.592
CYP2c19-sub 0.373
CYP2c9-inh 0.227
CYP2c9-sub 0.333
CYP2d6-inh 0.955
CYP2d6-sub 0.921
CYP3a4-inh 0.632
CYP3a4-sub 0.238
Excretion
CL 5.996
T12 0.195
Toxicity
hERG 0.473
Ames 0.821
ROA 0.538
SkinSen 0.065
Carcinogencity 0.739
EI 0.96
Respiratory 0.283
NR-Aromatase 0.858
Antiviral Prediction
Antiviral Yes
Prediction 0.531862
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