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[ CAS No. 1037592-40-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1037592-40-7
Chemical Structure| 1037592-40-7
Structure of 1037592-40-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1037592-40-7 ]

CAS No. :1037592-40-7 MDL No. :MFCD30534398
Formula : C23H19Cl2N3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XNRZJPQTMQZBCE-SFHVURJKSA-N
M.W : 472.32 Pubchem ID :24853505
Synonyms :
KYT-0353;Nanvuranlat;JPH-203SBECD

Calculated chemistry of [ 1037592-40-7 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.13
Num. rotatable bonds : 7
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 123.91
TPSA : 124.6 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 4.77
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 4.58
Consensus Log Po/w : 3.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.13
Solubility : 0.0347 mg/ml ; 0.0000735 mol/l
Class : Moderately soluble
Log S (Ali) : -4.38
Solubility : 0.0198 mg/ml ; 0.0000419 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.29
Solubility : 0.00000244 mg/ml ; 0.0000000052 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.94

Safety of [ 1037592-40-7 ]

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:
Same Skeleton Products
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