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Chemoinformaics analysis of dimethoxyipomine


Physiochemical Properties
Molecular Weight 597.661 nRot 9
Heavy Atom Molecular Weight 558.349 nRig 30
Exact Molecular Weight 597.257 nRing 5
Solubility: LogS -3.877 nHRing 3
Solubility: LogP 3.127 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 82 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 39 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 11 APOL 88.5649
nHD 4 BPOL 50.3831
Medicinal Chemistry Properties
QED 0.25
Synth 4.341
Natural Product Likeliness 1.119
NR-PPAR-gamma 0.767
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.082
Pgp-sub 0.961
HIA 0.937
CACO-2 -5.884
Distribution
MDCK 0.0000356
BBB 0.634
PPB 0.861402
VDSS 0.801
Metabolism
FU 0.121503
CYP1A2-inh 0.025
CYP1A2-sub 0.107
CYP2c19-inh 0.033
CYP2c19-sub 0.832
CYP2c9-inh 0.016
CYP2c9-sub 0.4
CYP2d6-inh 0.74
CYP2d6-sub 0.857
CYP3a4-inh 0.038
CYP3a4-sub 0.649
Excretion
CL 10.003
T12 0.69
Toxicity
hERG 0.805
Ames 0.375
ROA 0.293
SkinSen 0.875
Carcinogencity 0.722
EI 0.004
Respiratory 0.72
NR-Aromatase 0.813
Antiviral Prediction
Antiviral Yes
Prediction 0.908872
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