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[ CAS No. 545380-34-5 ] {[proInfo.proName]}

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Chemical Structure| 545380-34-5
Chemical Structure| 545380-34-5
Structure of 545380-34-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 545380-34-5 ]

CAS No. :545380-34-5 MDL No. :MFCD06411436
Formula : C22H20N4O Boiling Point : -
Linear Structure Formula :- InChI Key :IBAKVEUZKHOWNG-UHFFFAOYSA-N
M.W : 356.42 Pubchem ID :509554
Synonyms :
EVP4593;CAY10470
Chemical Name :N4-(4-Phenoxyphenethyl)quinazoline-4,6-diamine

Calculated chemistry of [ 545380-34-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.09
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 109.06
TPSA : 73.06 ?2

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) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.28
Log Po/w (XLOGP3) : 4.66
Log Po/w (WLOGP) : 4.48
Log Po/w (MLOGP) : 3.35
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 3.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.19
Solubility : 0.00229 mg/ml ; 0.00000642 mol/l
Class : Moderately soluble
Log S (Ali) : -5.92
Solubility : 0.000427 mg/ml ; 0.0000012 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.56
Solubility : 0.000000979 mg/ml ; 0.0000000028 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.43

Safety of [ 545380-34-5 ]

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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