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

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Chemoinformaics analysis of Aleurinin A


Physiochemical Properties
Molecular Weight 865.618 nRot 3
Heavy Atom Molecular Weight 838.402 nRig 54
Exact Molecular Weight 865.097 nRing 8
Solubility: LogS -2.139 nHRing 4
Solubility: LogP 1.122 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 89 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 62 No. of Aromatic Carbocycles 3
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 38 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 18
No. of Oxygen atom 23 No. of Arom Bond 18
nHA 24 APOL 101.009
nHD 11 BPOL 44.1486
Medicinal Chemistry Properties
QED 0.047
Synth 5.206
Natural Product Likeliness 1.419
NR-PPAR-gamma 0.028
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.107
Pgp-sub 0.02
HIA 0.998
CACO-2 -6.85
Distribution
MDCK 0.00000848
BBB 0.002
PPB 0.868103
VDSS 0.56
Metabolism
FU 0.227858
CYP1A2-inh 0.024
CYP1A2-sub 0.014
CYP2c19-inh 0.014
CYP2c19-sub 0.035
CYP2c9-inh 0.512
CYP2c9-sub 0.019
CYP2d6-inh 0.001
CYP2d6-sub 0.062
CYP3a4-inh 0.106
CYP3a4-sub 0.134
Excretion
CL 2.263
T12 0.817
Toxicity
hERG 0.009
Ames 0.807
ROA 0.012
SkinSen 0.82
Carcinogencity 0.089
EI 0.071
Respiratory 0.019
NR-Aromatase 0.768
Antiviral Prediction
Antiviral Yes
Prediction 0.780557
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