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[ CAS No. 1513412-80-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1513412-80-0
Chemical Structure| 1513412-80-0
Chemical Structure| 1513412-80-0
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Product Details of [ 1513412-80-0 ]

CAS No. :1513412-80-0 MDL No. :MFCD27922916
Formula : C10H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :AGPCANNPBDCGJS-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :53641882
Synonyms :

Calculated chemistry of [ 1513412-80-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.98
TPSA : 39.58 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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 2.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.188 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.177 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0283 mg/ml ; 0.000181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 1513412-80-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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