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[ CAS No. 202475-65-8 ]

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Chemical Structure| 202475-65-8
Chemical Structure| 202475-65-8
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Product Details of [ 202475-65-8 ]

CAS No. :202475-65-8 MDL No. :MFCD08147508
Formula : C18H19N3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CCHZXKUIBPNVKD-UHFFFAOYSA-N
M.W :341.36 g/mol Pubchem ID :7048595
Synonyms :

Calculated chemistry of [ 202475-65-8 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.22
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.05
TPSA : 74.73 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.21
Log Po/w (XLOGP3) : 3.3
Log Po/w (WLOGP) : 3.41
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 2.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.0263 mg/ml ; 0.0000771 mol/l
Class : Moderately soluble
Log S (Ali) : -4.54
Solubility : 0.00973 mg/ml ; 0.0000285 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.37
Solubility : 0.000144 mg/ml ; 0.000000423 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.8

Safety of [ 202475-65-8 ]

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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