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[ CAS No. 1374394-78-1 ] {[proInfo.proName]}

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Chemical Structure| 1374394-78-1
Chemical Structure| 1374394-78-1
Structure of 1374394-78-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1374394-78-1 ]

CAS No. :1374394-78-1 MDL No. :MFCD26518979
Formula : C3H4BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :AEQPCNLUSNRCHM-UHFFFAOYSA-N
M.W : 161.99 Pubchem ID :57242220
Synonyms :

Calculated chemistry of [ 1374394-78-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.69
TPSA : 54.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.58
Log Po/w (XLOGP3) : 0.56
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.59

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.73
Solubility : 3.05 mg/ml ; 0.0188 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 8.48 mg/ml ; 0.0524 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.72
Solubility : 3.1 mg/ml ; 0.0191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 1374394-78-1 ]

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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