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[ CAS No. 1306604-68-1 ] {[proInfo.proName]}

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Chemical Structure| 1306604-68-1
Chemical Structure| 1306604-68-1
Structure of 1306604-68-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1306604-68-1 ]

CAS No. :1306604-68-1 MDL No. :MFCD18838806
Formula : C9H11BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :XQXNVLZRIWWINX-UHFFFAOYSA-N
M.W : 248.55 Pubchem ID :54593161
Synonyms :

Calculated chemistry of [ 1306604-68-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.28
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 2.44
Consensus Log Po/w : 2.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.56
Solubility : 0.0681 mg/ml ; 0.000274 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.16 mg/ml ; 0.000646 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.135 mg/ml ; 0.000542 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 1306604-68-1 ]

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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