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[ CAS No. 16154-62-4 ] {[proInfo.proName]}

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Chemical Structure| 16154-62-4
Chemical Structure| 16154-62-4
Structure of 16154-62-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16154-62-4 ]

CAS No. :16154-62-4 MDL No. :MFCD00030787
Formula : C11H14ClN3O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UFFIYCVVTWWGGH-UHFFFAOYSA-N
M.W : 255.70 Pubchem ID :2837294
Synonyms :

Calculated chemistry of [ 16154-62-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 76.53
TPSA : 52.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : -0.07
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.25 mg/ml ; 0.000978 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.23 mg/ml ; 0.000898 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.693 mg/ml ; 0.00271 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.32

Safety of [ 16154-62-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:
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