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

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Chemoinformaics analysis of Asperglaucide


Physiochemical Properties
Molecular Weight 444.531 nRot 10
Heavy Atom Molecular Weight 416.307 nRig 30
Exact Molecular Weight 444.205 nRing 3
Solubility: LogS -3.617 nHRing 0
Solubility: LogP -0.652 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 3
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 18
No. of Oxygen atom 4 No. of Arom Bond 18
nHA 4 APOL 69.1682
nHD 2 BPOL 33.5698
Medicinal Chemistry Properties
QED 0.137
Synth 4.577
Natural Product Likeliness 1.345
NR-PPAR-gamma 0.754
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.983
HIA 0.96
CACO-2 -6.23
Distribution
MDCK 0.000134208
BBB 0.436
PPB 0.693311
VDSS 0.512
Metabolism
FU 0.197955
CYP1A2-inh 0.018
CYP1A2-sub 0.018
CYP2c19-inh 0.006
CYP2c19-sub 0.063
CYP2c9-inh 0
CYP2c9-sub 0.198
CYP2d6-inh 0.005
CYP2d6-sub 0.173
CYP3a4-inh 0.006
CYP3a4-sub 0.005
Excretion
CL 1.227
T12 0.178
Toxicity
hERG 0.051
Ames 0.528
ROA 0.023
SkinSen 0.015
Carcinogencity 0.91
EI 0.007
Respiratory 0.017
NR-Aromatase 0.928
Antiviral Prediction
Antiviral Yes
Prediction 0.662653
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