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[ CAS No. 959694-78-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 959694-78-1
Chemical Structure| 959694-78-1
Chemical Structure| 959694-78-1
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Quality Control of [ 959694-78-1 ]

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Product Details of [ 959694-78-1 ]

CAS No. :959694-78-1 MDL No. :N/A
Formula : C10H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :ICRZAVZZQHSTNC-UHFFFAOYSA-N
M.W : 158.20 Pubchem ID :131339448
Synonyms :

Calculated chemistry of [ 959694-78-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.19
TPSA : 49.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.76

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 : 0.749 mg/ml ; 0.00473 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.542 mg/ml ; 0.00343 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.181 mg/ml ; 0.00115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 959694-78-1 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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