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[ CAS No. 25773-40-4 ] {[proInfo.proName]}

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Chemical Structure| 25773-40-4
Chemical Structure| 25773-40-4
Structure of 25773-40-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 25773-40-4 ]

CAS No. :25773-40-4 MDL No. :MFCD00006135
Formula : C8H12N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :NTOPKICPEQUPPH-UHFFFAOYSA-N
M.W : 152.19 Pubchem ID :33166
Synonyms :

Calculated chemistry of [ 25773-40-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.1
TPSA : 35.01 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.16
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 0.34
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.736 mg/ml ; 0.00484 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.662 mg/ml ; 0.00435 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.395 mg/ml ; 0.00259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 25773-40-4 ]

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