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[ CAS No. 914299-84-6 ] {[proInfo.proName]}

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Chemical Structure| 914299-84-6
Chemical Structure| 914299-84-6
Structure of 914299-84-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 914299-84-6 ]

CAS No. :914299-84-6 MDL No. :MFCD09951903
Formula : C16H17N Boiling Point : -
Linear Structure Formula :- InChI Key :TZZGZFFAJGCIHC-UHFFFAOYSA-N
M.W : 223.31 Pubchem ID :57221901
Synonyms :

Calculated chemistry of [ 914299-84-6 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 75.87
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 3.45
Log Po/w (SILICOS-IT) : 4.08
Consensus Log Po/w : 3.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0328 mg/ml ; 0.000147 mol/l
Class : Soluble
Log S (Ali) : -3.46
Solubility : 0.0781 mg/ml ; 0.00035 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.85
Solubility : 0.000315 mg/ml ; 0.00000141 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.15

Safety of [ 914299-84-6 ]

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