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[ CAS No. 1198396-46-1 ] {[proInfo.proName]}

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Chemical Structure| 1198396-46-1
Chemical Structure| 1198396-46-1
Structure of 1198396-46-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1198396-46-1 ]

CAS No. :1198396-46-1 MDL No. :MFCD27980277
Formula : C19H15Br Boiling Point : -
Linear Structure Formula :- InChI Key :SNUKBTHMZLUJKR-UHFFFAOYSA-N
M.W : 323.23 Pubchem ID :77231394
Synonyms :

Calculated chemistry of [ 1198396-46-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.16
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 89.59
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.39
Log Po/w (XLOGP3) : 6.36
Log Po/w (WLOGP) : 5.91
Log Po/w (MLOGP) : 5.65
Log Po/w (SILICOS-IT) : 6.21
Consensus Log Po/w : 5.5

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.44
Solubility : 0.000117 mg/ml ; 0.000000361 mol/l
Class : Poorly soluble
Log S (Ali) : -6.15
Solubility : 0.000228 mg/ml ; 0.000000706 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.45
Solubility : 0.00000114 mg/ml ; 0.0000000035 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 1198396-46-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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