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[ CAS No. 138165-77-2 ] {[proInfo.proName]}

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Chemical Structure| 138165-77-2
Chemical Structure| 138165-77-2
Structure of 138165-77-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 138165-77-2 ]

CAS No. :138165-77-2 MDL No. :MFCD01862875
Formula : C10H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MQTMGKGSJOPWJW-FVGYRXGTSA-N
M.W : 215.68 Pubchem ID :2761536
Synonyms :

Calculated chemistry of [ 138165-77-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.27
TPSA : 63.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.67
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.81
Solubility : 33.5 mg/ml ; 0.156 mol/l
Class : Very soluble
Log S (Ali) : -0.19
Solubility : 141.0 mg/ml ; 0.652 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.27
Solubility : 1.16 mg/ml ; 0.0054 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 138165-77-2 ]

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