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[ CAS No. 956508-33-1 ] {[proInfo.proName]}

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Chemical Structure| 956508-33-1
Chemical Structure| 956508-33-1
Structure of 956508-33-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 956508-33-1 ]

CAS No. :956508-33-1 MDL No. :MFCD03170175
Formula : C8H12N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VLJUREBBXZBMFQ-UHFFFAOYSA-N
M.W : 168.19 Pubchem ID :5230534
Synonyms :

Calculated chemistry of [ 956508-33-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.81
TPSA : 55.12 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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 0.92

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.77
Solubility : 2.85 mg/ml ; 0.0169 mol/l
Class : Very soluble
Log S (Ali) : -1.88
Solubility : 2.21 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.99
Solubility : 17.3 mg/ml ; 0.103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 956508-33-1 ]

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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