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[ CAS No. 177355-84-9 ] {[proInfo.proName]}

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Chemical Structure| 177355-84-9
Chemical Structure| 177355-84-9
Structure of 177355-84-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 177355-84-9 ]

CAS No. :177355-84-9 MDL No. :MFCD03691820
Formula : C22H20N4 Boiling Point : -
Linear Structure Formula :- InChI Key :QAIMUUJJAJBPCL-UHFFFAOYSA-N
M.W : 340.42 Pubchem ID :676352
Synonyms :
JRF 12;N,N'-Dibenzylquinazoline-2,4-diamine

Calculated chemistry of [ 177355-84-9 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.09
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 107.12
TPSA : 49.84 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) : -4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.61
Log Po/w (XLOGP3) : 5.32
Log Po/w (WLOGP) : 4.17
Log Po/w (MLOGP) : 3.65
Log Po/w (SILICOS-IT) : 4.15
Consensus Log Po/w : 4.18

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.53
Solubility : 0.000999 mg/ml ; 0.00000294 mol/l
Class : Moderately soluble
Log S (Ali) : -6.12
Solubility : 0.000259 mg/ml ; 0.000000761 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.24
Solubility : 0.000000195 mg/ml ; 0.0000000006 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.57

Safety of [ 177355-84-9 ]

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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