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[ CAS No. 1572414-83-5 ] {[proInfo.proName]}

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Chemical Structure| 1572414-83-5
Chemical Structure| 1572414-83-5
Structure of 1572414-83-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1572414-83-5 ]

CAS No. :1572414-83-5 MDL No. :MFCD28099817
Formula : C23H24N6 Boiling Point : -
Linear Structure Formula :- InChI Key :VUIRVWPJNKZOSS-UHFFFAOYSA-N
M.W : 384.48 Pubchem ID :60167849
Synonyms :

Calculated chemistry of [ 1572414-83-5 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.22
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 115.72
TPSA : 68.52 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 : Yes
Log Kp (skin permeation) : -5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.83
Log Po/w (XLOGP3) : 4.59
Log Po/w (WLOGP) : 4.43
Log Po/w (MLOGP) : 3.58
Log Po/w (SILICOS-IT) : 4.06
Consensus Log Po/w : 4.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.31
Solubility : 0.0019 mg/ml ; 0.00000494 mol/l
Class : Moderately soluble
Log S (Ali) : -5.75
Solubility : 0.000679 mg/ml ; 0.00000177 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.45
Solubility : 0.00000138 mg/ml ; 0.0000000036 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.06

Safety of [ 1572414-83-5 ]

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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