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

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Chemoinformaics analysis of Aleurinin C


Physiochemical Properties
Molecular Weight 856.607 nRot 3
Heavy Atom Molecular Weight 828.383 nRig 53
Exact Molecular Weight 856.097 nRing 8
Solubility: LogS -2.05 nHRing 4
Solubility: LogP 0.92 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 61 No. of Aromatic Carbocycles 3
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 37 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 24 No. of Arom Bond 18
nHA 24 APOL 99.7082
nHD 11 BPOL 45.4498
Medicinal Chemistry Properties
QED 0.059
Synth 7.916
Natural Product Likeliness 1.455
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.245
Pgp-sub 0.853
HIA 0.997
CACO-2 -6.859
Distribution
MDCK 0.00000937
BBB 0.003
PPB 0.839402
VDSS 0.596
Metabolism
FU 0.286738
CYP1A2-inh 0.02
CYP1A2-sub 0.028
CYP2c19-inh 0.009
CYP2c19-sub 0.039
CYP2c9-inh 0.305
CYP2c9-sub 0.021
CYP2d6-inh 0
CYP2d6-sub 0.072
CYP3a4-inh 0.067
CYP3a4-sub 0.166
Excretion
CL 2.053
T12 0.793
Toxicity
hERG 0.035
Ames 0.689
ROA 0.007
SkinSen 0.397
Carcinogencity 0.035
EI 0.066
Respiratory 0.015
NR-Aromatase 0.619
Antiviral Prediction
Antiviral Yes
Prediction 0.791827
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