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

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Chemoinformaics analysis of Pyrolaside B


Physiochemical Properties
Molecular Weight 854.808 nRot 12
Heavy Atom Molecular Weight 804.408 nRig 36
Exact Molecular Weight 854.284 nRing 6
Solubility: LogS -1.68 nHRing 3
Solubility: LogP -1.273 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 110 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 60 No. of Aromatic Carbocycles 3
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 3
No. of Carbon atom 39 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 21 No. of Arom Bond 18
nHA 21 APOL 115.312
nHD 14 BPOL 62.3124
Medicinal Chemistry Properties
QED 0.086
Synth 5.397
Natural Product Likeliness 0.85
NR-PPAR-gamma 0.921
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.996
HIA 0.978
CACO-2 -6.348
Distribution
MDCK 0.000307115
BBB 0.276
PPB 0.786377
VDSS 0.481
Metabolism
FU 0.1146
CYP1A2-inh 0.003
CYP1A2-sub 0.007
CYP2c19-inh 0.001
CYP2c19-sub 0.065
CYP2c9-inh 0
CYP2c9-sub 0.062
CYP2d6-inh 0.002
CYP2d6-sub 0.166
CYP3a4-inh 0.001
CYP3a4-sub 0.001
Excretion
CL 1.398
T12 0.166
Toxicity
hERG 0.02
Ames 0.113
ROA 0.069
SkinSen 0.024
Carcinogencity 0.801
EI 0.003
Respiratory 0.004
NR-Aromatase 0.797
Antiviral Prediction
Antiviral Yes
Prediction 0.711761
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