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[ CAS No. 99455-01-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 99455-01-3
Chemical Structure| 99455-01-3
Structure of 99455-01-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 99455-01-3 ]

CAS No. :99455-01-3 MDL No. :MFCD15144678
Formula : C9H6INO Boiling Point : -
Linear Structure Formula :- InChI Key :HRQARRHZNIORQE-UHFFFAOYSA-N
M.W : 271.06 Pubchem ID :13836184
Synonyms :
Chemical Name :6-Iodoquinolin-2-ol

Calculated chemistry of [ 99455-01-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.48
TPSA : 33.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 2.82
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 2.93
Consensus Log Po/w : 2.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.91
Solubility : 0.0331 mg/ml ; 0.000122 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.182 mg/ml ; 0.000671 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.08
Solubility : 0.0228 mg/ml ; 0.0000839 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.78

Safety of [ 99455-01-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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Technical Information

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