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[ CAS No. 170449-18-0 ] {[proInfo.proName]}

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Chemical Structure| 170449-18-0
Chemical Structure| 170449-18-0
Structure of 170449-18-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 170449-18-0 ]

CAS No. :170449-18-0 MDL No. :MFCD06804597
Formula : C16H15Cl2N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WDJDYIUSDDVWKB-UHFFFAOYSA-N
M.W : 352.22 Pubchem ID :3035187
Synonyms :

Calculated chemistry of [ 170449-18-0 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.12
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 94.04
TPSA : 56.27 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.79
Log Po/w (WLOGP) : 4.85
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 3.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.29
Solubility : 0.0018 mg/ml ; 0.0000051 mol/l
Class : Moderately soluble
Log S (Ali) : -5.7
Solubility : 0.000697 mg/ml ; 0.00000198 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.75
Solubility : 0.0000626 mg/ml ; 0.000000178 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.58

Safety of [ 170449-18-0 ]

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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