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[ CAS No. 415946-61-1 ] {[proInfo.proName]}

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Chemical Structure| 415946-61-1
Chemical Structure| 415946-61-1
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Product Details of [ 415946-61-1 ]

CAS No. :415946-61-1 MDL No. :MFCD02051399
Formula : C11H14ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :NVBPYTSZAGPUJC-UHFFFAOYSA-N
M.W : 211.69 Pubchem ID :23762367
Synonyms :

Calculated chemistry of [ 415946-61-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.5
TPSA : 23.47 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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.618 mg/ml ; 0.00292 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 2.04 mg/ml ; 0.00964 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.182 mg/ml ; 0.000861 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 415946-61-1 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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