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

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Chemoinformaics analysis of Abruslactone A


Physiochemical Properties
Molecular Weight 454.695 nRot 0
Heavy Atom Molecular Weight 408.327 nRig 30
Exact Molecular Weight 454.345 nRing 6
Solubility: LogS -5.575 nHRing 1
Solubility: LogP 6.024 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 83.1785
nHD 1 BPOL 48.7515
Medicinal Chemistry Properties
QED 0.328
Synth 5.78
Natural Product Likeliness 3.364
NR-PPAR-gamma 0.955
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.849
Pgp-sub 0
HIA 0.008
CACO-2 -5.018
Distribution
MDCK 0.0000157
BBB 0.838
PPB 0.973738
VDSS 1.152
Metabolism
FU 0.0364001
CYP1A2-inh 0.013
CYP1A2-sub 0.279
CYP2c19-inh 0.047
CYP2c19-sub 0.957
CYP2c9-inh 0.125
CYP2c9-sub 0.171
CYP2d6-inh 0.061
CYP2d6-sub 0.577
CYP3a4-inh 0.323
CYP3a4-sub 0.635
Excretion
CL 18.025
T12 0.012
Toxicity
hERG 0.004
Ames 0.025
ROA 0.127
SkinSen 0.011
Carcinogencity 0.032
EI 0.117
Respiratory 0.967
NR-Aromatase 0.667
Antiviral Prediction
Antiviral No
Prediction 0.565042
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