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Chemoinformaics analysis of 10-Methoxyibogamine


Physiochemical Properties
Molecular Weight 310.441 nRot 2
Heavy Atom Molecular Weight 284.233 nRig 23
Exact Molecular Weight 310.204 nRing 6
Solubility: LogS -4.285 nHRing 4
Solubility: LogP 4.569 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 49 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 53.7386
nHD 1 BPOL 30.0994
Medicinal Chemistry Properties
QED 0.91
Synth 4.905
Natural Product Likeliness 0.997
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.974
Pgp-sub 0.998
HIA 0.005
CACO-2 -5.085
Distribution
MDCK 0.000013
BBB 0.965
PPB 0.886245
VDSS 2.099
Metabolism
FU 0.0866835
CYP1A2-inh 0.944
CYP1A2-sub 0.966
CYP2c19-inh 0.671
CYP2c19-sub 0.85
CYP2c9-inh 0.234
CYP2c9-sub 0.709
CYP2d6-inh 0.932
CYP2d6-sub 0.926
CYP3a4-inh 0.4
CYP3a4-sub 0.704
Excretion
CL 5.702
T12 0.504
Toxicity
hERG 0.943
Ames 0.629
ROA 0.894
SkinSen 0.34
Carcinogencity 0.729
EI 0.237
Respiratory 0.943
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.644944
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