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(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-cyclopropylpropanoic acid

(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-cyclopropylpropanoic acid

CAS No. :214750-76-2MDL No. :MFCD00798640Formula :C21H21NO4Boiling Point :-Linear Structure Formula :-InChI Key :DRGUEWQ

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CAS No. :214750-76-2 Brand :Qitai
Formula :C21H21NO4 M.W :351.40

Introduction

CAS No. :214750-76-2 MDL No. :MFCD00798640
Formula : C21H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :DRGUEWQZLABTFG-IBGZPJMESA-N
M.W : 351.40 Pubchem ID :7021125
Synonyms :
Chemical Name :(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-cyclopropylpropanoic acid

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 97.48
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 4.16
Log Po/w (WLOGP) : 3.72
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.4
Consensus Log Po/w : 3.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.45
Solubility : 0.0124 mg/ml ; 0.0000352 mol/l
Class : Moderately soluble
Log S (Ali) : -5.46
Solubility : 0.00123 mg/ml ; 0.0000035 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.49
Solubility : 0.00114 mg/ml ; 0.00000326 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.79
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: