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[ CAS No. 945470-49-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 945470-49-5
Chemical Structure| 945470-49-5
Chemical Structure| 945470-49-5
Structure of 945470-49-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 945470-49-5 ]

CAS No. :945470-49-5 MDL No. :MFCD22395195
Formula : C10H6ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XJYQPWDNGCLCMV-UHFFFAOYSA-N
M.W :207.61 Pubchem ID :70925417
Synonyms :

Calculated chemistry of [ 945470-49-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.71
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.25
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.06
Solubility : 0.179 mg/ml ; 0.000863 mol/l
Class : Soluble
Log S (Ali) : -3.03
Solubility : 0.192 mg/ml ; 0.000926 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.7
Solubility : 0.0418 mg/ml ; 0.000201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 945470-49-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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