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[ CAS No. 167316-27-0 ] {[proInfo.proName]}

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Chemical Structure| 167316-27-0
Chemical Structure| 167316-27-0
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Product Details of [ 167316-27-0 ]

CAS No. :167316-27-0 MDL No. :MFCD03095684
Formula : C21H22N2O2S Boiling Point : -
Linear Structure Formula :H2NCH(C6H5)CH(C6H5)NHSO2C6H4CH3 InChI Key :UOPFIWYXBIHPIP-SFTDATJTSA-N
M.W : 366.48 Pubchem ID :6612782
Synonyms :
Chemical Name :N-((1S,2S)-2-Amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide

Calculated chemistry of [ 167316-27-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.14
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 103.79
TPSA : 80.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 4.15
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 3.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.35
Solubility : 0.0163 mg/ml ; 0.0000445 mol/l
Class : Moderately soluble
Log S (Ali) : -4.74
Solubility : 0.00667 mg/ml ; 0.0000182 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.48
Solubility : 0.0000121 mg/ml ; 0.000000033 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.78

Safety of [ 167316-27-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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[ 167316-27-0 ]

Chemical Structure| 144222-34-4

A325416[ 144222-34-4 ]

N-((1R,2R)-2-Amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide

Reason: Optical isomers

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