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

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Chemoinformaics analysis of Albanin A


Physiochemical Properties
Molecular Weight 354.358 nRot 3
Heavy Atom Molecular Weight 336.214 nRig 19
Exact Molecular Weight 354.11 nRing 3
Solubility: LogS -3.488 nHRing 1
Solubility: LogP 4.427 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 50.2143
nHD 4 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.533
Synth 2.844
Natural Product Likeliness 1.898
NR-PPAR-gamma 0.965
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.441
HIA 0.013
CACO-2 -4.976
Distribution
MDCK 0.0000115
BBB 0.01
PPB 0.963863
VDSS 0.699
Metabolism
FU 0.0417119
CYP1A2-inh 0.96
CYP1A2-sub 0.166
CYP2c19-inh 0.759
CYP2c19-sub 0.05
CYP2c9-inh 0.817
CYP2c9-sub 0.94
CYP2d6-inh 0.873
CYP2d6-sub 0.398
CYP3a4-inh 0.657
CYP3a4-sub 0.081
Excretion
CL 8.219
T12 0.838
Toxicity
hERG 0.019
Ames 0.587
ROA 0.098
SkinSen 0.868
Carcinogencity 0.055
EI 0.922
Respiratory 0.133
NR-Aromatase 0.914
Antiviral Prediction
Antiviral Yes
Prediction 0.871985
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