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[ CAS No. 1552-42-7 ] {[proInfo.proName]}

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Chemical Structure| 1552-42-7
Chemical Structure| 1552-42-7
Structure of 1552-42-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1552-42-7 ]

CAS No. :1552-42-7 MDL No. :MFCD00070611
Formula : C26H29N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IPAJDLMMTVZVPP-UHFFFAOYSA-N
M.W : 415.53 Pubchem ID :73773
Synonyms :

Calculated chemistry of [ 1552-42-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.27
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 127.24
TPSA : 36.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.75
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 4.24
Log Po/w (MLOGP) : 3.76
Log Po/w (SILICOS-IT) : 3.85
Consensus Log Po/w : 3.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.71
Solubility : 0.00802 mg/ml ; 0.0000193 mol/l
Class : Moderately soluble
Log S (Ali) : -3.93
Solubility : 0.0489 mg/ml ; 0.000118 mol/l
Class : Soluble
Log S (SILICOS-IT) : -7.84
Solubility : 0.00000599 mg/ml ; 0.0000000144 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.8

Safety of [ 1552-42-7 ]

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