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

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Chemoinformaics analysis of Alismoxide


Physiochemical Properties
Molecular Weight 238.371 nRot 1
Heavy Atom Molecular Weight 212.163 nRig 22
Exact Molecular Weight 238.193 nRing 2
Solubility: LogS -3.577 nHRing 0
Solubility: LogP 4.073 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 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 2 No. of Arom Bond 0
nHA 2 APOL 43.9906
nHD 2 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.698
Synth 4.112
Natural Product Likeliness 2.302
NR-PPAR-gamma 0.931
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.069
Pgp-sub 0.046
HIA 0.006
CACO-2 -5.022
Distribution
MDCK 0.00000933
BBB 0.013
PPB 0.967056
VDSS 0.687
Metabolism
FU 0.0519985
CYP1A2-inh 0.562
CYP1A2-sub 0.395
CYP2c19-inh 0.716
CYP2c19-sub 0.24
CYP2c9-inh 0.667
CYP2c9-sub 0.874
CYP2d6-inh 0.882
CYP2d6-sub 0.364
CYP3a4-inh 0.626
CYP3a4-sub 0.231
Excretion
CL 6.025
T12 0.106
Toxicity
hERG 0.009
Ames 0.785
ROA 0.434
SkinSen 0.872
Carcinogencity 0.918
EI 0.527
Respiratory 0.218
NR-Aromatase 0.827
Antiviral Prediction
Antiviral Yes
Prediction 0.898916
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