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[ CAS No. 6127-17-9 ] {[proInfo.proName]}

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Chemical Structure| 6127-17-9
Chemical Structure| 6127-17-9
Structure of 6127-17-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6127-17-9 ]

CAS No. :6127-17-9 MDL No. :MFCD09027716
Formula : C9H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :NNJZGKJLPCDYQB-UHFFFAOYSA-N
M.W : 165.62 Pubchem ID :271553
Synonyms :

Calculated chemistry of [ 6127-17-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.27
TPSA : 15.79 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) : -5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 3.13
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.064 mg/ml ; 0.000387 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.138 mg/ml ; 0.000834 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.28
Solubility : 0.00873 mg/ml ; 0.0000527 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 6127-17-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:
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