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[ CAS No. 89981-76-0 ] {[proInfo.proName]}

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Chemical Structure| 89981-76-0
Chemical Structure| 89981-76-0
Structure of 89981-76-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89981-76-0 ]

CAS No. :89981-76-0 MDL No. :MFCD12913019
Formula : C8H10Cl3N Boiling Point : -
Linear Structure Formula :- InChI Key :LTTRKULQEVDRNO-UHFFFAOYSA-N
M.W : 226.53 Pubchem ID :45791924
Synonyms :

Calculated chemistry of [ 89981-76-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.91
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.65
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0321 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (Ali) : -3.89
Solubility : 0.0295 mg/ml ; 0.00013 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.71
Solubility : 0.0444 mg/ml ; 0.000196 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.82

Safety of [ 89981-76-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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