(S)-Methyl 2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)propanoate

Introduction

CAS No. :	146346-88-5	MDL No. :	MFCD20264827
Formula :	C19H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLYFFHNUTFDXLO-LBPRGKRZSA-N
M.W :	325.36	Pubchem ID :	11834337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.49
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0415 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (Ali) :	-4.42
Solubility :	0.0125 mg/ml ; 0.0000384 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.59
Solubility :	0.000836 mg/ml ; 0.00000257 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.77

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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