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[ CAS No. 1628557-04-9 ] {[proInfo.proName]}

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Chemical Structure| 1628557-04-9
Chemical Structure| 1628557-04-9
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Product Details of [ 1628557-04-9 ]

CAS No. :1628557-04-9 MDL No. :MFCD18802679
Formula : C10H11ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :DZPYZGKIJXRUOZ-UHFFFAOYSA-N
M.W : 194.66 Pubchem ID :86280289
Synonyms :

Calculated chemistry of [ 1628557-04-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.38
TPSA : 38.91 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.79
Solubility : 0.315 mg/ml ; 0.00162 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.753 mg/ml ; 0.00387 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.036 mg/ml ; 0.000185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 1628557-04-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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