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[ CAS No. 87488-84-4 ] {[proInfo.proName]}

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Chemical Structure| 87488-84-4
Chemical Structure| 87488-84-4
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Product Details of [ 87488-84-4 ]

CAS No. :87488-84-4 MDL No. :MFCD06659065
Formula : C9H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :QNDJHGODPWAKAO-UHFFFAOYSA-N
M.W : 223.07 Pubchem ID :2795433
Synonyms :

Calculated chemistry of [ 87488-84-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.26
TPSA : 17.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0492 mg/ml ; 0.000221 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.266 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.79
Solubility : 0.0365 mg/ml ; 0.000164 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 87488-84-4 ]

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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