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Chemoinformaics analysis of 1-Methylpyrrole


Physiochemical Properties
Molecular Weight 81.118 nRot 0
Heavy Atom Molecular Weight 74.062 nRig 5
Exact Molecular Weight 81.0578 nRing 1
Solubility: LogS -2.458 nHRing 1
Solubility: LogP 3.149 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 5
No. of Oxygen atom 0 No. of Arom Bond 5
nHA 1 APOL 14.1176
nHD 0 BPOL 8.73245
Medicinal Chemistry Properties
QED 0.676
Synth 2.605
Natural Product Likeliness 0.753
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.071
HIA 0.005
CACO-2 -4.597
Distribution
MDCK 0.0000256
BBB 0.42
PPB 0.943719
VDSS 2.363
Metabolism
FU 0.0701505
CYP1A2-inh 0.93
CYP1A2-sub 0.907
CYP2c19-inh 0.446
CYP2c19-sub 0.442
CYP2c9-inh 0.52
CYP2c9-sub 0.96
CYP2d6-inh 0.129
CYP2d6-sub 0.801
CYP3a4-inh 0.02
CYP3a4-sub 0.227
Excretion
CL 8.8
T12 0.816
Toxicity
hERG 0.032
Ames 0.165
ROA 0.32
SkinSen 0.353
Carcinogencity 0.751
EI 0.989
Respiratory 0.797
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.927575
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