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

Introduction

CAS No. :	130309-35-2	MDL No. :	MFCD00065676
Formula :	C22H19NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXBMQFMUHRNKTG-FQEVSTJZSA-N
M.W :	393.46	Pubchem ID :	7017916
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(thiophen-2-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.18
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.54
TPSA :	103.87 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00444 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.26
Solubility :	0.000218 mg/ml ; 0.000000554 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.64
Solubility :	0.0000897 mg/ml ; 0.000000228 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.11

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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