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

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Chemoinformaics analysis of Erysodine


Physiochemical Properties
Molecular Weight 299.37 nRot 2
Heavy Atom Molecular Weight 278.202 nRig 20
Exact Molecular Weight 299.152 nRing 4
Solubility: LogS -2.381 nHRing 2
Solubility: LogP 2.154 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 43 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 47.5687
nHD 1 BPOL 26.2493
Medicinal Chemistry Properties
QED 0.91
Synth 4.555
Natural Product Likeliness 2.872
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.395
Pgp-sub 0.938
HIA 0.049
CACO-2 -4.79
Distribution
MDCK 0.0000245
BBB 0.998
PPB 0.644547
VDSS 2.812
Metabolism
FU 0.199013
CYP1A2-inh 0.034
CYP1A2-sub 0.422
CYP2c19-inh 0.068
CYP2c19-sub 0.899
CYP2c9-inh 0.303
CYP2c9-sub 0.672
CYP2d6-inh 0.092
CYP2d6-sub 0.545
CYP3a4-inh 0.697
CYP3a4-sub 0.934
Excretion
CL 17.045
T12 0.727
Toxicity
hERG 0.377
Ames 0.792
ROA 0.113
SkinSen 0.914
Carcinogencity 0.892
EI 0.012
Respiratory 0.889
NR-Aromatase 0.49
Antiviral Prediction
Antiviral Yes
Prediction 0.686586
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