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[ CAS No. 1260807-49-5 ] {[proInfo.proName]}

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Chemical Structure| 1260807-49-5
Chemical Structure| 1260807-49-5
Structure of 1260807-49-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1260807-49-5 ]

CAS No. :1260807-49-5 MDL No. :MFCD09264589
Formula : C10H12BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BQXZWVWSJGWASF-UHFFFAOYSA-N
M.W : 258.11 Pubchem ID :91756351
Synonyms :

Calculated chemistry of [ 1260807-49-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.68
TPSA : 39.19 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.14 mg/ml ; 0.000541 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.168 mg/ml ; 0.000651 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0428 mg/ml ; 0.000166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.01

Safety of [ 1260807-49-5 ]

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