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[ CAS No. 58481-10-0 ] {[proInfo.proName]}

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Chemical Structure| 58481-10-0
Chemical Structure| 58481-10-0
Structure of 58481-10-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 58481-10-0 ]

CAS No. :58481-10-0 MDL No. :MFCD06800803
Formula : C6H4INO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FALCXGCLOUKBSP-UHFFFAOYSA-N
M.W : 249.01 Pubchem ID :14530245
Synonyms :

Calculated chemistry of [ 58481-10-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
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 : 43.91
TPSA : 50.19 ?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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.475 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (Ali) : -2.18
Solubility : 1.64 mg/ml ; 0.00657 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.35
Solubility : 1.1 mg/ml ; 0.00443 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 58481-10-0 ]

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