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[ CAS No. 152273-12-6 ] {[proInfo.proName]}

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Chemical Structure| 152273-12-6
Chemical Structure| 152273-12-6
Structure of 152273-12-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 152273-12-6 ]

CAS No. :152273-12-6 MDL No. :MFCD10566712
Formula : C17H21N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NXBSEJKZKXIYMD-UHFFFAOYSA-N
M.W : 299.37 Pubchem ID :197626
Synonyms :

Calculated chemistry of [ 152273-12-6 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.41
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 89.09
TPSA : 56.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.25
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.77
Solubility : 0.0508 mg/ml ; 0.00017 mol/l
Class : Soluble
Log S (Ali) : -3.86
Solubility : 0.0409 mg/ml ; 0.000137 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.9
Solubility : 0.00374 mg/ml ; 0.0000125 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.35

Safety of [ 152273-12-6 ]

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