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[ CAS No. 1227048-78-3 ] {[proInfo.proName]}

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Chemical Structure| 1227048-78-3
Chemical Structure| 1227048-78-3
Structure of 1227048-78-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1227048-78-3 ]

CAS No. :1227048-78-3 MDL No. :MFCD20266452
Formula : C7H7IN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HUTQNYUTHDVISB-UHFFFAOYSA-N
M.W : 278.05 Pubchem ID :67401560
Synonyms :

Calculated chemistry of [ 1227048-78-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.64
TPSA : 65.21 Ų

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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.456 mg/ml ; 0.00164 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.803 mg/ml ; 0.00289 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.566 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.03

Safety of [ 1227048-78-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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