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

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Chemoinformaics analysis of abrusgenic acid


Physiochemical Properties
Molecular Weight 472.71 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 27
Exact Molecular Weight 472.355 nRing 5
Solubility: LogS -3.999 nHRing 0
Solubility: LogP 4.886 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 85.3141
nHD 3 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.397
Synth 4.865
Natural Product Likeliness 3.06
NR-PPAR-gamma 0.963
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.024
CACO-2 -5.325
Distribution
MDCK 0.0000169
BBB 0.97
PPB 0.947688
VDSS 0.821
Metabolism
FU 0.0487211
CYP1A2-inh 0.003
CYP1A2-sub 0.281
CYP2c19-inh 0.008
CYP2c19-sub 0.924
CYP2c9-inh 0.112
CYP2c9-sub 0.451
CYP2d6-inh 0.004
CYP2d6-sub 0.184
CYP3a4-inh 0.113
CYP3a4-sub 0.234
Excretion
CL 3.25
T12 0.037
Toxicity
hERG 0.001
Ames 0.029
ROA 0.081
SkinSen 0.01
Carcinogencity 0.027
EI 0.085
Respiratory 0.967
NR-Aromatase 0.715
Antiviral Prediction
Antiviral No
Prediction 0.648565
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