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[ CAS No. 201532-42-5 ] {[proInfo.proName]}

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Chemical Structure| 201532-42-5
Chemical Structure| 201532-42-5
Structure of 201532-42-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 201532-42-5 ]

CAS No. :201532-42-5 MDL No. :MFCD00065677
Formula : C22H19NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :PXBMQFMUHRNKTG-HXUWFJFHSA-N
M.W : 393.46 Pubchem ID :2734454
Synonyms :
Chemical Name :(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(thiophen-2-yl)propanoic acid

Calculated chemistry of [ 201532-42-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.18
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 107.54
TPSA : 103.87 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.83
Log Po/w (XLOGP3) : 4.36
Log Po/w (WLOGP) : 4.28
Log Po/w (MLOGP) : 3.04
Log Po/w (SILICOS-IT) : 4.66
Consensus Log Po/w : 3.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.95
Solubility : 0.00444 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble
Log S (Ali) : -6.26
Solubility : 0.000218 mg/ml ; 0.000000554 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.64
Solubility : 0.0000897 mg/ml ; 0.000000228 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.11

Safety of [ 201532-42-5 ]

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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