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[ CAS No. 2196203-96-8 ] {[proInfo.proName]}

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Chemical Structure| 2196203-96-8
Chemical Structure| 2196203-96-8
Structure of 2196203-96-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2196203-96-8 ]

CAS No. :2196203-96-8 MDL No. :MFCD31812450
Formula : C15H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PZBARTUEWCQNSN-UHFFFAOYSA-N
M.W : 256.30 Pubchem ID :134159676
Synonyms :

Calculated chemistry of [ 2196203-96-8 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 74.12
TPSA : 61.36 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.17
Solubility : 0.172 mg/ml ; 0.000672 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0837 mg/ml ; 0.000327 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.19
Solubility : 0.00166 mg/ml ; 0.00000649 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.04

Safety of [ 2196203-96-8 ]

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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