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[ CAS No. 31009-04-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 31009-04-8
Chemical Structure| 31009-04-8
Structure of 31009-04-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 31009-04-8 ]

CAS No. :31009-04-8 MDL No. :MFCD11108751
Formula : C10H6BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZIFXOUMGHUOZED-UHFFFAOYSA-N
M.W : 252.06 Pubchem ID :18475615
Synonyms :

Calculated chemistry of [ 31009-04-8 ]      Expand+

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 ?2

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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0875 mg/ml ; 0.000347 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.148 mg/ml ; 0.000588 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 : 1.41

Safety of [ 31009-04-8 ]

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