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[ CAS No. 195044-14-5 ] {[proInfo.proName]}

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Chemical Structure| 195044-14-5
Chemical Structure| 195044-14-5
Structure of 195044-14-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 195044-14-5 ]

CAS No. :195044-14-5 MDL No. :MFCD09607717
Formula : C9H12BrN Boiling Point : -
Linear Structure Formula :- InChI Key :QMVOIXCANJLTGO-UHFFFAOYSA-N
M.W : 214.10 Pubchem ID :22113415
Synonyms :

Calculated chemistry of [ 195044-14-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.21
TPSA : 12.89 ?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) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 3.58
Log Po/w (WLOGP) : 3.14
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0372 mg/ml ; 0.000174 mol/l
Class : Soluble
Log S (Ali) : -3.54
Solubility : 0.0622 mg/ml ; 0.00029 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.0172 mg/ml ; 0.0000805 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.93

Safety of [ 195044-14-5 ]

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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