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[ CAS No. 383133-28-6 ]

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3d Animation Molecule Structure of 383133-28-6
Chemical Structure| 383133-28-6
Chemical Structure| 383133-28-6
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Product Details of [ 383133-28-6 ]

CAS No. :383133-28-6 MDL No. :MFCD02664509
Formula : C9H6INO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LLSYKFHQMUBJCF-UHFFFAOYSA-N
M.W :287.05 Pubchem ID :2039940
Synonyms :

Calculated chemistry of [ 383133-28-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.98
TPSA : 53.09 Ų

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) : 1.44
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.93
Solubility : 0.0337 mg/ml ; 0.000117 mol/l
Class : Soluble
Log S (Ali) : -3.74
Solubility : 0.0525 mg/ml ; 0.000183 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0718 mg/ml ; 0.00025 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.73

Safety of [ 383133-28-6 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:
Same Skeleton Products
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