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[ CAS No. 188057-20-7 ] {[proInfo.proName]}

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Chemical Structure| 188057-20-7
Chemical Structure| 188057-20-7
Structure of 188057-20-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 188057-20-7 ]

CAS No. :188057-20-7 MDL No. :MFCD09030242
Formula : C5H4INO Boiling Point : -
Linear Structure Formula :- InChI Key :HKFQSXPNVJVXTO-UHFFFAOYSA-N
M.W : 221.00 Pubchem ID :22503581
Synonyms :

Calculated chemistry of [ 188057-20-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.98
TPSA : 33.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.93
Consensus Log Po/w : 1.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.716 mg/ml ; 0.00324 mol/l
Class : Soluble
Log S (Ali) : -1.44
Solubility : 8.02 mg/ml ; 0.0363 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.866 mg/ml ; 0.00392 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 188057-20-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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