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[ CAS No. 89167-34-0 ] {[proInfo.proName]}

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Chemical Structure| 89167-34-0
Chemical Structure| 89167-34-0
Structure of 89167-34-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 89167-34-0 ]

CAS No. :89167-34-0 MDL No. :MFCD00234024
Formula : C5H3ClIN Boiling Point : No data available
Linear Structure Formula :- InChI Key :GPFGRYFMMHDHGA-UHFFFAOYSA-N
M.W : 239.44 Pubchem ID :2763163
Synonyms :

Calculated chemistry of [ 89167-34-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.96
TPSA : 12.89 ?2

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) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.13
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 2.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.144 mg/ml ; 0.000601 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 2.22 mg/ml ; 0.00929 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.0606 mg/ml ; 0.000253 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 89167-34-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310 UN#:3077
Hazard Statements:H302-H315-H318-H400 Packing Group:
GHS Pictogram:
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Technical Information

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