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[ CAS No. 1256346-25-4 ] {[proInfo.proName]}

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Chemical Structure| 1256346-25-4
Chemical Structure| 1256346-25-4
Structure of 1256346-25-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1256346-25-4 ]

CAS No. :1256346-25-4 MDL No. :MFCD17015740
Formula : C10H13BClFO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DTPPHPUEQJHYOL-UHFFFAOYSA-N
M.W : 246.47 Pubchem ID :53216417
Synonyms :

Calculated chemistry of [ 1256346-25-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.15
TPSA : 49.69 Ų

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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.78
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.92
Log Po/w (SILICOS-IT) : 1.39
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.211 mg/ml ; 0.000857 mol/l
Class : Soluble
Log S (Ali) : -3.48
Solubility : 0.0817 mg/ml ; 0.000332 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0724 mg/ml ; 0.000294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.52

Safety of [ 1256346-25-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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