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[ CAS No. 1227580-45-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1227580-45-1
Chemical Structure| 1227580-45-1
Chemical Structure| 1227580-45-1
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Product Details of [ 1227580-45-1 ]

CAS No. :1227580-45-1 MDL No. :MFCD16611589
Formula : C8H8BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HAWBNXBTBONFHV-UHFFFAOYSA-N
M.W : 230.06 Pubchem ID :121231955
Synonyms :

Calculated chemistry of [ 1227580-45-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.18
TPSA : 39.19 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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.347 mg/ml ; 0.00151 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.659 mg/ml ; 0.00286 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.103 mg/ml ; 0.000449 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 1227580-45-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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