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

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Chemoinformaics analysis of Isoallorottlerin


Physiochemical Properties
Molecular Weight 458.598 nRot 5
Heavy Atom Molecular Weight 424.326 nRig 27
Exact Molecular Weight 458.246 nRing 5
Solubility: LogS -2.833 nHRing 2
Solubility: LogP 8.174 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 75.979
nHD 1 BPOL 38.449
Medicinal Chemistry Properties
QED 0.298
Synth 4.93
Natural Product Likeliness 2.285
NR-PPAR-gamma 0.942
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.011
HIA 0.007
CACO-2 -4.829
Distribution
MDCK 0.0000168
BBB 0.016
PPB 1.0175
VDSS 1.921
Metabolism
FU 0.0252049
CYP1A2-inh 0.28
CYP1A2-sub 0.39
CYP2c19-inh 0.806
CYP2c19-sub 0.258
CYP2c9-inh 0.817
CYP2c9-sub 0.964
CYP2d6-inh 0.452
CYP2d6-sub 0.261
CYP3a4-inh 0.395
CYP3a4-sub 0.483
Excretion
CL 4.243
T12 0.02
Toxicity
hERG 0.163
Ames 0.021
ROA 0.747
SkinSen 0.602
Carcinogencity 0.514
EI 0.036
Respiratory 0.938
NR-Aromatase 0.828
Antiviral Prediction
Antiviral Yes
Prediction 0.859376
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