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[ CAS No. 18436-67-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 18436-67-4
Chemical Structure| 18436-67-4
Chemical Structure| 18436-67-4
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Product Details of [ 18436-67-4 ]

CAS No. :18436-67-4 MDL No. :MFCD10697056
Formula : C8H11ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :WJXFFDWYYFLYFK-UHFFFAOYSA-N
M.W : 170.64 Pubchem ID :24903714
Synonyms :

Calculated chemistry of [ 18436-67-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.31
TPSA : 25.78 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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 1.54
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.154 mg/ml ; 0.000904 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.145 mg/ml ; 0.00085 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0574 mg/ml ; 0.000337 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 18436-67-4 ]

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:

Application In Synthesis of [ 18436-67-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 18436-67-4 ]
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