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[ CAS No. 221135-63-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 221135-63-3
Chemical Structure| 221135-63-3
Chemical Structure| 221135-63-3
Structure of 221135-63-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 221135-63-3 ]

CAS No. :221135-63-3 MDL No. :MFCD28101707
Formula : C7H9BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :FSZYOBZOVULXIL-UHFFFAOYSA-N
M.W : 201.06 Pubchem ID :21710369
Synonyms :

Calculated chemistry of [ 221135-63-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.27
TPSA : 38.91 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.345 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.796 mg/ml ; 0.00396 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.101 mg/ml ; 0.000504 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 221135-63-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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