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[ CAS No. 380610-92-4 ] {[proInfo.proName]}

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Chemical Structure| 380610-92-4
Chemical Structure| 380610-92-4
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Product Details of [ 380610-92-4 ]

CAS No. :380610-92-4 MDL No. :MFCD27978721
Formula : C13H18BrNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CYSVECFBQRKMKO-NSHDSACASA-N
M.W : 316.19 Pubchem ID :69211436
Synonyms :

Calculated chemistry of [ 380610-92-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 73.63
TPSA : 58.56 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.13
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.68
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.199 mg/ml ; 0.00063 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.147 mg/ml ; 0.000464 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.06
Solubility : 0.0275 mg/ml ; 0.0000871 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.77

Safety of [ 380610-92-4 ]

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