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[ CAS No. 1381927-60-1 ] {[proInfo.proName]}

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Chemical Structure| 1381927-60-1
Chemical Structure| 1381927-60-1
Structure of 1381927-60-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1381927-60-1 ]

CAS No. :1381927-60-1 MDL No. :MFCD08751461
Formula : C21H13N Boiling Point : -
Linear Structure Formula :- InChI Key :VZRPGMINKNENCQ-MERQFXBCSA-N
M.W : 241.71 Pubchem ID :66519633
Synonyms :

Calculated chemistry of [ 1381927-60-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.68
TPSA : 38.33 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 2.13
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.256 mg/ml ; 0.00106 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.291 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.094 mg/ml ; 0.000389 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 1381927-60-1 ]

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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