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[ CAS No. 1416713-25-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1416713-25-1
Chemical Structure| 1416713-25-1
Chemical Structure| 1416713-25-1
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Product Details of [ 1416713-25-1 ]

CAS No. :1416713-25-1 MDL No. :MFCD22689718
Formula : C10H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :JOKWNHBSFXTHRS-UHFFFAOYSA-N
M.W : 222.08 Pubchem ID :20616792
Synonyms :

Calculated chemistry of [ 1416713-25-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.41
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.6
Consensus Log Po/w : 3.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0245 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.107 mg/ml ; 0.00048 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.95
Solubility : 0.00251 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 1416713-25-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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