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[ CAS No. 126456-43-7 ] {[proInfo.proName]}

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Chemical Structure| 126456-43-7
Chemical Structure| 126456-43-7
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Product Details of [ 126456-43-7 ]

CAS No. :126456-43-7 MDL No. :MFCD00216655
Formula : C9H11NO Boiling Point : -
Linear Structure Formula :C9H8(NH2)OH InChI Key :LOPKSXMQWBYUOI-BDAKNGLRSA-N
M.W : 149.19 Pubchem ID :9866743
Synonyms :

Calculated chemistry of [ 126456-43-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.94
TPSA : 46.25 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 0.23
Log Po/w (WLOGP) : 0.28
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.31
Solubility : 7.25 mg/ml ; 0.0486 mol/l
Class : Very soluble
Log S (Ali) : -0.76
Solubility : 25.9 mg/ml ; 0.173 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.81
Solubility : 2.29 mg/ml ; 0.0154 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 126456-43-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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