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[ CAS No. 302939-86-2 ] {[proInfo.proName]}

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Chemical Structure| 302939-86-2
Chemical Structure| 302939-86-2
Structure of 302939-86-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 302939-86-2 ]

CAS No. :302939-86-2 MDL No. :MFCD01237982
Formula : C10H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :PFRRWCLQPTZNCN-UHFFFAOYSA-N
M.W :222.08 Pubchem ID :818089
Synonyms :

Calculated chemistry of [ 302939-86-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.41
TPSA : 12.89 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) : -5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 3.58
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.6
Consensus Log Po/w : 3.16

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.09
Solubility : 0.0181 mg/ml ; 0.0000815 mol/l
Class : Moderately soluble
Log S (Ali) : -3.54
Solubility : 0.0645 mg/ml ; 0.00029 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.95
Solubility : 0.00251 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.52

Safety of [ 302939-86-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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