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[ CAS No. 17625-83-1 ] {[proInfo.proName]}

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Chemical Structure| 17625-83-1
Chemical Structure| 17625-83-1
Structure of 17625-83-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17625-83-1 ]

CAS No. :17625-83-1 MDL No. :MFCD00035777
Formula : C13H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :GTTFJYUWPUKXJH-UHFFFAOYSA-N
M.W : 212.25 Pubchem ID :87196
Synonyms :

Calculated chemistry of [ 17625-83-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 65.06
TPSA : 55.12 ?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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.74
Solubility : 0.391 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.403 mg/ml ; 0.0019 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00582 mg/ml ; 0.0000274 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 17625-83-1 ]

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