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[ CAS No. 14036-96-5 ] {[proInfo.proName]}

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Chemical Structure| 14036-96-5
Chemical Structure| 14036-96-5
Structure of 14036-96-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 14036-96-5 ]

CAS No. :14036-96-5 MDL No. :MFCD09260428
Formula : C10H8BrNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :QRVOHWUZAXJDNZ-UHFFFAOYSA-N
M.W : 238.08 Pubchem ID :14758587
Synonyms :

Calculated chemistry of [ 14036-96-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.94
TPSA : 22.12 ?2

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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.042 mg/ml ; 0.000176 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.15 mg/ml ; 0.000629 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.69
Solubility : 0.00489 mg/ml ; 0.0000206 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 14036-96-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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