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[ CAS No. 1785580-89-3 ] {[proInfo.proName]}

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Chemical Structure| 1785580-89-3
Chemical Structure| 1785580-89-3
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Product Details of [ 1785580-89-3 ]

CAS No. :1785580-89-3 MDL No. :MFCD28534483
Formula : C10H9BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :PMOUWJCVQRITNN-UHFFFAOYSA-N
M.W : 237.10 Pubchem ID :84699856
Synonyms :

Calculated chemistry of [ 1785580-89-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.63
TPSA : 17.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.65
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0463 mg/ml ; 0.000195 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.263 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.17
Solubility : 0.0159 mg/ml ; 0.0000671 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 1785580-89-3 ]

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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