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

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Chemoinformaics analysis of Isochandalone


Physiochemical Properties
Molecular Weight 404.462 nRot 3
Heavy Atom Molecular Weight 380.27 nRig 24
Exact Molecular Weight 404.162 nRing 4
Solubility: LogS -2.561 nHRing 2
Solubility: LogP 6.307 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 61.763
nHD 2 BPOL 28.417
Medicinal Chemistry Properties
QED 0.558
Synth 3.127
Natural Product Likeliness 2.366
NR-PPAR-gamma 0.983
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.97
Pgp-sub 0.006
HIA 0.029
CACO-2 -4.791
Distribution
MDCK 0.0000204
BBB 0.008
PPB 0.983351
VDSS 0.731
Metabolism
FU 0.0398956
CYP1A2-inh 0.744
CYP1A2-sub 0.268
CYP2c19-inh 0.944
CYP2c19-sub 0.063
CYP2c9-inh 0.896
CYP2c9-sub 0.928
CYP2d6-inh 0.826
CYP2d6-sub 0.523
CYP3a4-inh 0.373
CYP3a4-sub 0.142
Excretion
CL 3.19
T12 0.174
Toxicity
hERG 0.18
Ames 0.011
ROA 0.611
SkinSen 0.844
Carcinogencity 0.495
EI 0.069
Respiratory 0.759
NR-Aromatase 0.866
Antiviral Prediction
Antiviral Yes
Prediction 0.654581
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