(S)-Benzyl 2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-cyanopropanoate

Introduction

CAS No. :	1464137-23-2	MDL No. :	MFCD26407316
Formula :	C26H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPUHOZJQHUIMOV-DEOSSOPVSA-N
M.W :	426.46	Pubchem ID :	71744332
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.53
TPSA :	88.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.58
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	4.4
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	3.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00554 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.77
Solubility :	0.00073 mg/ml ; 0.00000171 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.15
Solubility :	0.00000302 mg/ml ; 0.0000000071 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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