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[ CAS No. 110448-33-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 110448-33-4
Chemical Structure| 110448-33-4
Structure of 110448-33-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 110448-33-4 ]

CAS No. :110448-33-4 MDL No. :MFCD00065524
Formula : C15H18ClIN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :KDDALCDYHZIZMH-UHFFFAOYSA-N
M.W : 452.74 Pubchem ID :9803932
Synonyms :
ML-7 (hydrochloride);ML-7 hydrochloride;ML-7

Calculated chemistry of [ 110448-33-4 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 107.37
TPSA : 57.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.47
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.04
Solubility : 0.00415 mg/ml ; 0.00000917 mol/l
Class : Moderately soluble
Log S (Ali) : -4.37
Solubility : 0.0195 mg/ml ; 0.0000431 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.63
Solubility : 0.00106 mg/ml ; 0.00000233 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.13

Safety of [ 110448-33-4 ]

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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