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[ CAS No. 1159815-12-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1159815-12-9
Chemical Structure| 1159815-12-9
Chemical Structure| 1159815-12-9
Structure of 1159815-12-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1159815-12-9 ]

CAS No. :1159815-12-9 MDL No. :MFCD12033380
Formula : C7H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :DRVRALGHBQQJAK-UHFFFAOYSA-N
M.W : 141.60 Pubchem ID :19419177
Synonyms :

Calculated chemistry of [ 1159815-12-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.02
TPSA : 12.89 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) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.355 mg/ml ; 0.00251 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 0.855 mg/ml ; 0.00604 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0555 mg/ml ; 0.000392 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 1159815-12-9 ]

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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