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[ CAS No. 214916-08-2 ] {[proInfo.proName]}

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Chemical Structure| 214916-08-2
Chemical Structure| 214916-08-2
Structure of 214916-08-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 214916-08-2 ]

CAS No. :214916-08-2 MDL No. :MFCD03094411
Formula : C6H7BrClFN2 Boiling Point : -
Linear Structure Formula :- InChI Key :SDCZMAWLMHZGMG-UHFFFAOYSA-N
M.W : 241.49 Pubchem ID :2773393
Synonyms :

Calculated chemistry of [ 214916-08-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.27
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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.0945 mg/ml ; 0.000391 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.151 mg/ml ; 0.000625 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.143 mg/ml ; 0.000593 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 214916-08-2 ]

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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