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[ CAS No. 23530-82-7 ] {[proInfo.proName]}

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Chemical Structure| 23530-82-7
Chemical Structure| 23530-82-7
Structure of 23530-82-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23530-82-7 ]

CAS No. :23530-82-7 MDL No. :MFCD07107801
Formula : C10H14ClN Boiling Point : -
Linear Structure Formula :- InChI Key :OUDLNGVMJGSNIV-UHFFFAOYSA-N
M.W : 183.68 Pubchem ID :12406174
Synonyms :

Calculated chemistry of [ 23530-82-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.12
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
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) : 0.0
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.206 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.245 mg/ml ; 0.00133 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.68
Solubility : 0.0381 mg/ml ; 0.000207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 23530-82-7 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H319 Packing Group:
GHS Pictogram:
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