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

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Chemoinformaics analysis of Wilfoside C1G


Physiochemical Properties
Molecular Weight 1229.46 nRot 19
Heavy Atom Molecular Weight 1128.66 nRig 53
Exact Molecular Weight 1228.66 nRing 9
Solubility: LogS -4.392 nHRing 5
Solubility: LogP 3.504 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 186 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 86 No. of Aromatic Carbocycles 0
nHetero 24 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 100 No. of Saturated Hetero Cycles 5
No. of Carbon atom 62 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 24 No. of Arom Bond 0
nHA 24 APOL 189.467
nHD 7 BPOL 128.097
Medicinal Chemistry Properties
QED 0.056
Synth 7.431
Natural Product Likeliness 1.937
NR-PPAR-gamma 0.979
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.042
Pgp-sub 1
HIA 0.03
CACO-2 -5.487
Distribution
MDCK 0.000414387
BBB 0.006
PPB 0.658609
VDSS 0.307
Metabolism
FU 0.117465
CYP1A2-inh 0
CYP1A2-sub 0.991
CYP2c19-inh 0.003
CYP2c19-sub 0.729
CYP2c9-inh 0.005
CYP2c9-sub 0
CYP2d6-inh 0.001
CYP2d6-sub 0.031
CYP3a4-inh 0.282
CYP3a4-sub 0.939
Excretion
CL 1.207
T12 0.239
Toxicity
hERG 0.694
Ames 0.294
ROA 0.671
SkinSen 0.877
Carcinogencity 0.748
EI 0.005
Respiratory 0.947
NR-Aromatase 0.988
Antiviral Prediction
Antiviral Yes
Prediction 0.893871
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