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[ CAS No. 15889-32-4 ] {[proInfo.proName]}

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Chemical Structure| 15889-32-4
Chemical Structure| 15889-32-4
Structure of 15889-32-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 15889-32-4 ]

CAS No. :15889-32-4 MDL No. :MFCD00956760
Formula : C11H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :YLNMGMIEOWFPRX-UHFFFAOYSA-N
M.W : 170.21 Pubchem ID :459517
Synonyms :

Calculated chemistry of [ 15889-32-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.08
TPSA : 38.91 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.95
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.309 mg/ml ; 0.00182 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.69 mg/ml ; 0.00406 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0113 mg/ml ; 0.0000665 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 15889-32-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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