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Chemoinformaics analysis of Crystamidine


Physiochemical Properties
Molecular Weight 309.321 nRot 1
Heavy Atom Molecular Weight 294.201 nRig 25
Exact Molecular Weight 309.1 nRing 5
Solubility: LogS -4.159 nHRing 3
Solubility: LogP 2.502 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 44.3699
nHD 0 BPOL 22.8341
Medicinal Chemistry Properties
QED 0.8
Synth 4.506
Natural Product Likeliness 1.436
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.907
Pgp-sub 0.007
HIA 0.003
CACO-2 -4.98
Distribution
MDCK 0.0000256
BBB 0.975
PPB 0.940471
VDSS 0.936
Metabolism
FU 0.0576538
CYP1A2-inh 0.221
CYP1A2-sub 0.308
CYP2c19-inh 0.629
CYP2c19-sub 0.914
CYP2c9-inh 0.608
CYP2c9-sub 0.776
CYP2d6-inh 0.482
CYP2d6-sub 0.442
CYP3a4-inh 0.905
CYP3a4-sub 0.933
Excretion
CL 14.21
T12 0.63
Toxicity
hERG 0.002
Ames 0.252
ROA 0.084
SkinSen 0.923
Carcinogencity 0.889
EI 0.162
Respiratory 0.86
NR-Aromatase 0.016
Antiviral Prediction
Antiviral Yes
Prediction 0.759848
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