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

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Chemoinformaics analysis of Zerumbone


Physiochemical Properties
Molecular Weight 218.34 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 218.167 nRing 1
Solubility: LogS -4.827 nHRing 0
Solubility: LogP 4.815 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.556
Synth 3.57
Natural Product Likeliness 2.842
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.94
Pgp-sub 0
HIA 0.003
CACO-2 -4.466
Distribution
MDCK 0.0000182
BBB 0.072
PPB 0.944568
VDSS 2.624
Metabolism
FU 0.0694679
CYP1A2-inh 0.902
CYP1A2-sub 0.558
CYP2c19-inh 0.849
CYP2c19-sub 0.839
CYP2c9-inh 0.675
CYP2c9-sub 0.87
CYP2d6-inh 0.914
CYP2d6-sub 0.354
CYP3a4-inh 0.607
CYP3a4-sub 0.234
Excretion
CL 6.08
T12 0.341
Toxicity
hERG 0.027
Ames 0.012
ROA 0.045
SkinSen 0.974
Carcinogencity 0.895
EI 0.983
Respiratory 0.962
NR-Aromatase 0.091
Antiviral Prediction
Antiviral Yes
Prediction 0.850264
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