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[ CAS No. 112627-04-0 ] {[proInfo.proName]}

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Chemical Structure| 112627-04-0
Chemical Structure| 112627-04-0
Structure of 112627-04-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 112627-04-0 ]

CAS No. :112627-04-0 MDL No. :MFCD28016706
Formula : C7H10BrClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 237.52 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 112627-04-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.28
TPSA : 38.05 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) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 1.46
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) : -3.55
Solubility : 0.0665 mg/ml ; 0.00028 mol/l
Class : Soluble
Log S (Ali) : -3.48
Solubility : 0.0779 mg/ml ; 0.000328 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.11 mg/ml ; 0.000463 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 112627-04-0 ]

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