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

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Chemoinformaics analysis of Withacoagin


Physiochemical Properties
Molecular Weight 454.607 nRot 2
Heavy Atom Molecular Weight 416.303 nRig 28
Exact Molecular Weight 454.272 nRing 5
Solubility: LogS -4.482 nHRing 1
Solubility: LogP 3.729 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 71 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 76.1081
nHD 2 BPOL 41.5939
Medicinal Chemistry Properties
QED 0.481
Synth 5.453
Natural Product Likeliness 2.9
NR-PPAR-gamma 0.177
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.738
Pgp-sub 0.004
HIA 0.042
CACO-2 -4.675
Distribution
MDCK 0.0000162
BBB 0.997
PPB 0.890982
VDSS 1.039
Metabolism
FU 0.10697
CYP1A2-inh 0.022
CYP1A2-sub 0.61
CYP2c19-inh 0.357
CYP2c19-sub 0.865
CYP2c9-inh 0.325
CYP2c9-sub 0.248
CYP2d6-inh 0.125
CYP2d6-sub 0.243
CYP3a4-inh 0.85
CYP3a4-sub 0.842
Excretion
CL 7.511
T12 0.092
Toxicity
hERG 0.011
Ames 0.011
ROA 0.871
SkinSen 0.021
Carcinogencity 0.292
EI 0.01
Respiratory 0.906
NR-Aromatase 0.868
Antiviral Prediction
Antiviral Yes
Prediction 0.746548
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