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

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Chemoinformaics analysis of Erysoline


Physiochemical Properties
Molecular Weight 285.343 nRot 1
Heavy Atom Molecular Weight 266.191 nRig 20
Exact Molecular Weight 285.137 nRing 4
Solubility: LogS -2.184 nHRing 2
Solubility: LogP 1.401 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 44.5651
nHD 2 BPOL 22.5069
Medicinal Chemistry Properties
QED 0.825
Synth 4.493
Natural Product Likeliness 2.88
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.033
Pgp-sub 0.992
HIA 0.052
CACO-2 -4.981
Distribution
MDCK 0.0000176
BBB 0.992
PPB 0.510354
VDSS 4.034
Metabolism
FU 0.396809
CYP1A2-inh 0.045
CYP1A2-sub 0.427
CYP2c19-inh 0.102
CYP2c19-sub 0.884
CYP2c9-inh 0.359
CYP2c9-sub 0.86
CYP2d6-inh 0.1
CYP2d6-sub 0.588
CYP3a4-inh 0.544
CYP3a4-sub 0.93
Excretion
CL 15.787
T12 0.744
Toxicity
hERG 0.335
Ames 0.439
ROA 0.15
SkinSen 0.874
Carcinogencity 0.873
EI 0.014
Respiratory 0.882
NR-Aromatase 0.342
Antiviral Prediction
Antiviral Yes
Prediction 0.716844
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