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[ CAS No. 1131595-36-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1131595-36-2
Chemical Structure| 1131595-36-2
Chemical Structure| 1131595-36-2
Structure of 1131595-36-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1131595-36-2 ]

CAS No. :1131595-36-2 MDL No. :MFCD11109856
Formula : C8H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :BOPBKEWPSKGMSR-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :46835384
Synonyms :

Calculated chemistry of [ 1131595-36-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.08
TPSA : 48.91 Ų

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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.629 mg/ml ; 0.00425 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 0.855 mg/ml ; 0.00577 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.294 mg/ml ; 0.00198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 1131595-36-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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