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

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Chemoinformaics analysis of Pteroside K


Physiochemical Properties
Molecular Weight 428.909 nRot 6
Heavy Atom Molecular Weight 399.677 nRig 17
Exact Molecular Weight 428.16 nRing 3
Solubility: LogS -3.185 nHRing 1
Solubility: LogP 1.891 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 62.201
nHD 4 BPOL 33.943
Medicinal Chemistry Properties
QED 0.491
Synth 4.478
Natural Product Likeliness 1.988
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.165
Pgp-sub 0.812
HIA 0.393
CACO-2 -5.392
Distribution
MDCK 0.00000413
BBB 0.137
PPB 0.904892
VDSS 1.692
Metabolism
FU 0.0560851
CYP1A2-inh 0.055
CYP1A2-sub 0.846
CYP2c19-inh 0.019
CYP2c19-sub 0.773
CYP2c9-inh 0.007
CYP2c9-sub 0.082
CYP2d6-inh 0.015
CYP2d6-sub 0.116
CYP3a4-inh 0.089
CYP3a4-sub 0.204
Excretion
CL 1.931
T12 0.763
Toxicity
hERG 0.036
Ames 0.911
ROA 0.263
SkinSen 0.057
Carcinogencity 0.722
EI 0.014
Respiratory 0.078
NR-Aromatase 0.859
Antiviral Prediction
Antiviral No
Prediction 0.542514
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