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

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Chemoinformaics analysis of Absintholide


Physiochemical Properties
Molecular Weight 564.496 nRot 5
Heavy Atom Molecular Weight 536.272 nRig 30
Exact Molecular Weight 564.148 nRing 5
Solubility: LogS -4.237 nHRing 3
Solubility: LogP -0.293 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 73.3182
nHD 8 BPOL 37.6378
Medicinal Chemistry Properties
QED 0.184
Synth 4.602
Natural Product Likeliness 1.951
NR-PPAR-gamma 0.956
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.987
HIA 0.802
CACO-2 -6.234
Distribution
MDCK 0.0000402
BBB 0.157
PPB 0.774384
VDSS 0.74
Metabolism
FU 0.150312
CYP1A2-inh 0.024
CYP1A2-sub 0.029
CYP2c19-inh 0.01
CYP2c19-sub 0.064
CYP2c9-inh 0.001
CYP2c9-sub 0.445
CYP2d6-inh 0.01
CYP2d6-sub 0.168
CYP3a4-inh 0.008
CYP3a4-sub 0.009
Excretion
CL 1.429
T12 0.263
Toxicity
hERG 0.015
Ames 0.757
ROA 0.027
SkinSen 0.016
Carcinogencity 0.83
EI 0.009
Respiratory 0.015
NR-Aromatase 0.943
Antiviral Prediction
Antiviral Yes
Prediction 0.848664
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