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[ CAS No. 1314976-74-3 ] {[proInfo.proName]}

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Chemical Structure| 1314976-74-3
Chemical Structure| 1314976-74-3
Structure of 1314976-74-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1314976-74-3 ]

CAS No. :1314976-74-3 MDL No. :MFCD11521240
Formula : C10H13ClO Boiling Point : -
Linear Structure Formula :- InChI Key :YCBSGRYSLZUAKI-UHFFFAOYSA-N
M.W : 184.66 Pubchem ID :55274448
Synonyms :

Calculated chemistry of [ 1314976-74-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.16
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 2.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.151 mg/ml ; 0.000817 mol/l
Class : Soluble
Log S (Ali) : -3.05
Solubility : 0.165 mg/ml ; 0.000896 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0398 mg/ml ; 0.000216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 1314976-74-3 ]

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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