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[ CAS No. 1251013-26-9 ] {[proInfo.proName]}

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Chemical Structure| 1251013-26-9
Chemical Structure| 1251013-26-9
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Product Details of [ 1251013-26-9 ]

CAS No. :1251013-26-9 MDL No. :MFCD17016750
Formula : C11H17NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HYSWAZRVGXDNQF-UHFFFAOYSA-N
M.W : 211.26 Pubchem ID :57415910
Synonyms :

Calculated chemistry of [ 1251013-26-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.49
TPSA : 46.61 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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : 1.06
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.44
Solubility : 7.73 mg/ml ; 0.0366 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 9.9 mg/ml ; 0.0469 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.21
Solubility : 13.0 mg/ml ; 0.0615 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.58

Safety of [ 1251013-26-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:
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