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

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Chemoinformaics analysis of Aspergillomarasmine-B


Physiochemical Properties
Molecular Weight 278.217 nRot 10
Heavy Atom Molecular Weight 264.105 nRig 4
Exact Molecular Weight 278.075 nRing 0
Solubility: LogS -2.011 nHRing 0
Solubility: LogP -4.974 No. of Aliphatic Rings 0
Acid Count 4 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 6 APOL 32.9811
nHD 6 BPOL 18.6569
Medicinal Chemistry Properties
QED 0.253
Synth 3.103
Natural Product Likeliness 0.281
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.589
CACO-2 -6.706
Distribution
MDCK 0.000217876
BBB 0.057
PPB 0.131763
VDSS 0.751
Metabolism
FU 0.723908
CYP1A2-inh 0
CYP1A2-sub 0.006
CYP2c19-inh 0.03
CYP2c19-sub 0.024
CYP2c9-inh 0.008
CYP2c9-sub 0.57
CYP2d6-inh 0.002
CYP2d6-sub 0.112
CYP3a4-inh 0.005
CYP3a4-sub 0
Excretion
CL 1.953
T12 0.768
Toxicity
hERG 0.006
Ames 0.01
ROA 0.004
SkinSen 0.277
Carcinogencity 0.085
EI 0.221
Respiratory 0.123
NR-Aromatase 0
Antiviral Prediction
Antiviral No
Prediction 0.719215
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