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[ CAS No. 916982-10-0 ] {[proInfo.proName]}

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Chemical Structure| 916982-10-0
Chemical Structure| 916982-10-0
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Product Details of [ 916982-10-0 ]

CAS No. :916982-10-0 MDL No. :MFCD18277013
Formula : C9H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FNAQPQLVCOZGRH-UHFFFAOYSA-N
M.W : 169.22 Pubchem ID :15950514
Synonyms :

Calculated chemistry of [ 916982-10-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.38
TPSA : 46.17 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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.44
Solubility : 6.09 mg/ml ; 0.036 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 3.77 mg/ml ; 0.0223 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.38 mg/ml ; 0.00817 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 916982-10-0 ]

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