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[ CAS No. 332134-60-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 332134-60-8
Chemical Structure| 332134-60-8
Chemical Structure| 332134-60-8
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Product Details of [ 332134-60-8 ]

CAS No. :332134-60-8 MDL No. :MFCD07772824
Formula : C9H11BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :RCGFRLCJCFDVOQ-UHFFFAOYSA-N
M.W : 243.10 Pubchem ID :7164599
Synonyms :

Calculated chemistry of [ 332134-60-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.66
TPSA : 25.36 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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 1.3
Log Po/w (MLOGP) : 1.38
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.337 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.85 mg/ml ; 0.00763 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.207 mg/ml ; 0.000853 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 332134-60-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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