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Chemoinformaics analysis of Dehydroanonaine


Physiochemical Properties
Molecular Weight 263.296 nRot 0
Heavy Atom Molecular Weight 250.192 nRig 24
Exact Molecular Weight 263.095 nRing 5
Solubility: LogS -7.095 nHRing 2
Solubility: LogP 4.932 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 3
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 14
No. of Oxygen atom 2 No. of Arom Bond 16
nHA 3 APOL 39.7623
nHD 1 BPOL 17.0837
Medicinal Chemistry Properties
QED 0.627
Synth 2.702
Natural Product Likeliness 1.198
NR-PPAR-gamma 0.728
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.024
Pgp-sub 0.966
HIA 0.002
CACO-2 -4.862
Distribution
MDCK 0.0000154
BBB 0.492
PPB 0.975745
VDSS 2.315
Metabolism
FU 0.00970378
CYP1A2-inh 0.989
CYP1A2-sub 0.195
CYP2c19-inh 0.962
CYP2c19-sub 0.135
CYP2c9-inh 0.701
CYP2c9-sub 0.91
CYP2d6-inh 0.962
CYP2d6-sub 0.909
CYP3a4-inh 0.642
CYP3a4-sub 0.081
Excretion
CL 12.394
T12 0.168
Toxicity
hERG 0.075
Ames 0.886
ROA 0.034
SkinSen 0.947
Carcinogencity 0.942
EI 0.648
Respiratory 0.901
NR-Aromatase 0.043
Antiviral Prediction
Antiviral Yes
Prediction 0.598603
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