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

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Chemoinformaics analysis of Isoalangiside


Physiochemical Properties
Molecular Weight 505.52 nRot 5
Heavy Atom Molecular Weight 474.272 nRig 29
Exact Molecular Weight 505.195 nRing 5
Solubility: LogS -2.124 nHRing 4
Solubility: LogP 0.596 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 36 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 71.5406
nHD 5 BPOL 40.6214
Medicinal Chemistry Properties
QED 0.337
Synth 4.828
Natural Product Likeliness 2.438
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.979
HIA 0.946
CACO-2 -5.963
Distribution
MDCK 0.0000537
BBB 0.29
PPB 0.668422
VDSS 0.736
Metabolism
FU 0.379895
CYP1A2-inh 0.017
CYP1A2-sub 0.081
CYP2c19-inh 0.024
CYP2c19-sub 0.42
CYP2c9-inh 0.005
CYP2c9-sub 0.199
CYP2d6-inh 0.009
CYP2d6-sub 0.166
CYP3a4-inh 0.042
CYP3a4-sub 0.175
Excretion
CL 1.492
T12 0.742
Toxicity
hERG 0.073
Ames 0.572
ROA 0.435
SkinSen 0.104
Carcinogencity 0.943
EI 0.011
Respiratory 0.944
NR-Aromatase 0.037
Antiviral Prediction
Antiviral Yes
Prediction 0.848406
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