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[ CAS No. 50590-07-3 ] {[proInfo.proName]}

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Chemical Structure| 50590-07-3
Chemical Structure| 50590-07-3
Structure of 50590-07-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 50590-07-3 ]

CAS No. :50590-07-3 MDL No. :MFCD11617270
Formula : C6H4INO3 Boiling Point : -
Linear Structure Formula :- InChI Key :FIWCMSJAIDKMNX-UHFFFAOYSA-N
M.W : 265.01 Pubchem ID :56924453
Synonyms :

Calculated chemistry of [ 50590-07-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.0
TPSA : 66.05 ?2

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.072 mg/ml ; 0.000272 mol/l
Class : Soluble
Log S (Ali) : -3.81
Solubility : 0.0408 mg/ml ; 0.000154 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.15
Solubility : 1.85 mg/ml ; 0.007 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.06

Safety of [ 50590-07-3 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501 UN#:3077
Hazard Statements:H302-H315-H317-H318-H410 Packing Group:
GHS Pictogram:
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