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[ CAS No. 954571-03-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 954571-03-0
Chemical Structure| 954571-03-0
Chemical Structure| 954571-03-0
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Product Details of [ 954571-03-0 ]

CAS No. :954571-03-0 MDL No. :MFCD09741290
Formula : C11H15N Boiling Point : -
Linear Structure Formula :- InChI Key :PBARXUNVUDKBGW-UHFFFAOYSA-N
M.W : 161.24 Pubchem ID :16794465
Synonyms :

Calculated chemistry of [ 954571-03-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.11
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) : -5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 3.14
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.135 mg/ml ; 0.000836 mol/l
Class : Soluble
Log S (Ali) : -2.99
Solubility : 0.165 mg/ml ; 0.00102 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0249 mg/ml ; 0.000154 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 954571-03-0 ]

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