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[ CAS No. 1184136-10-4 ] {[proInfo.proName]}

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Chemical Structure| 1184136-10-4
Chemical Structure| 1184136-10-4
Structure of 1184136-10-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1184136-10-4 ]

CAS No. :1184136-10-4 MDL No. :MFCD23098916
Formula : C16H21BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :OWGLFIKZKQOYHZ-UHFFFAOYSA-N
M.W : 337.25 Pubchem ID :61041645
Synonyms :

Calculated chemistry of [ 1184136-10-4 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 92.19
TPSA : 23.55 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.3
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 2.39
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0388 mg/ml ; 0.000115 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.163 mg/ml ; 0.000485 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.0264 mg/ml ; 0.0000783 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.47

Safety of [ 1184136-10-4 ]

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:
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