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

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Chemoinformaics analysis of Warburganal


Physiochemical Properties
Molecular Weight 250.338 nRot 2
Heavy Atom Molecular Weight 228.162 nRig 13
Exact Molecular Weight 250.157 nRing 2
Solubility: LogS -3.663 nHRing 0
Solubility: LogP 2.482 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 42.1254
nHD 1 BPOL 23.8066
Medicinal Chemistry Properties
QED 0.765
Synth 4.359
Natural Product Likeliness 3.248
NR-PPAR-gamma 0.124
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.005
Pgp-sub 0
HIA 0.026
CACO-2 -4.621
Distribution
MDCK 0.0000237
BBB 0.996
PPB 0.669185
VDSS 1.936
Metabolism
FU 0.232506
CYP1A2-inh 0.014
CYP1A2-sub 0.627
CYP2c19-inh 0.051
CYP2c19-sub 0.71
CYP2c9-inh 0.031
CYP2c9-sub 0.262
CYP2d6-inh 0.011
CYP2d6-sub 0.104
CYP3a4-inh 0.426
CYP3a4-sub 0.827
Excretion
CL 3.913
T12 0.162
Toxicity
hERG 0.022
Ames 0.826
ROA 0.109
SkinSen 0.945
Carcinogencity 0.575
EI 0.928
Respiratory 0.977
NR-Aromatase 0.863
Antiviral Prediction
Antiviral Yes
Prediction 0.895133
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