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[ CAS No. 1416438-29-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1416438-29-3
Chemical Structure| 1416438-29-3
Chemical Structure| 1416438-29-3
Structure of 1416438-29-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1416438-29-3 ]

CAS No. :1416438-29-3 MDL No. :MFCD22690554
Formula : C10H6BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :CYYGVTADNDJJFZ-UHFFFAOYSA-N
M.W :252.06 Pubchem ID :71742974
Synonyms :

Calculated chemistry of [ 1416438-29-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.4
TPSA : 50.19 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.04
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.104 mg/ml ; 0.000413 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.197 mg/ml ; 0.000783 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0295 mg/ml ; 0.000117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.34

Safety of [ 1416438-29-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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