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

Introduction

CAS No. :	1172127-44-4	MDL No. :	MFCD17019320
Formula :	C25H22FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNYGHKCAXQKZEQ-VWLOTQADSA-N
M.W :	419.45	Pubchem ID :	44598473
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(2-fluorophenyl)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.46
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.93
Log Po/w (WLOGP) :	5.17
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	4.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.45
Solubility :	0.00149 mg/ml ; 0.00000356 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.000233 mg/ml ; 0.000000556 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.02
Solubility :	0.00000404 mg/ml ; 0.0000000096 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.19

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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