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[ CAS No. 32703-80-3 ] {[proInfo.proName]}

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Chemical Structure| 32703-80-3
Chemical Structure| 32703-80-3
Structure of 32703-80-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 32703-80-3 ]

CAS No. :32703-80-3 MDL No. :MFCD00060112
Formula : C12H12N2 Boiling Point : -
Linear Structure Formula :C(CH3)3C6H3(CN)2 InChI Key :LOTMIRVNJTVTSU-UHFFFAOYSA-N
M.W : 184.24 Pubchem ID :122931
Synonyms :

Calculated chemistry of [ 32703-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.14
TPSA : 47.58 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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 3.01
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.133 mg/ml ; 0.000721 mol/l
Class : Soluble
Log S (Ali) : -3.69
Solubility : 0.0372 mg/ml ; 0.000202 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0306 mg/ml ; 0.000166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 32703-80-3 ]

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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