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[ CAS No. 1080573-28-9 ] {[proInfo.proName]}

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Chemical Structure| 1080573-28-9
Chemical Structure| 1080573-28-9
Structure of 1080573-28-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1080573-28-9 ]

CAS No. :1080573-28-9 MDL No. :MFCD23379564
Formula : C17H25BClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :KFBVAWBHPJEIJX-UHFFFAOYSA-N
M.W : 353.65 Pubchem ID :59593375
Synonyms :

Calculated chemistry of [ 1080573-28-9 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 98.17
TPSA : 56.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.1
Log Po/w (WLOGP) : 3.8
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.47
Solubility : 0.012 mg/ml ; 0.0000338 mol/l
Class : Moderately soluble
Log S (Ali) : -5.0
Solubility : 0.00355 mg/ml ; 0.00001 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.52
Solubility : 0.00106 mg/ml ; 0.00000301 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.53

Safety of [ 1080573-28-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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