(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(3,4-difluorophenyl)butanoic acid

Introduction

CAS No. :	270063-55-3	MDL No. :	MFCD01861051
Formula :	C25H21F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMBTVCKRMLBMJH-INIZCTEOSA-N
M.W :	437.44	Pubchem ID :	2761644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.38
TPSA :	75.63 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	4.78
Log Po/w (WLOGP) :	5.73
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	5.29
Consensus Log Po/w :	4.64

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.39
Solubility :	0.0018 mg/ml ; 0.00000411 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.1
Solubility :	0.000348 mg/ml ; 0.000000795 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.3
Solubility :	0.00000221 mg/ml ; 0.0000000051 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.17

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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