(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(6-chloro-1H-indol-3-yl)propanoic acid

Introduction

CAS No. :	908847-42-7	MDL No. :	MFCD16883068
Formula :	C26H21ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDXGPPBWOOAVEL-DEOSSOPVSA-N
M.W :	460.91	Pubchem ID :	46781641
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(6-chloro-1H-indol-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.15
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	126.53
TPSA :	91.42 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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	5.4
Log Po/w (WLOGP) :	5.36
Log Po/w (MLOGP) :	3.62
Log Po/w (SILICOS-IT) :	5.23
Consensus Log Po/w :	4.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.04
Solubility :	0.000418 mg/ml ; 0.000000907 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.07
Solubility :	0.0000388 mg/ml ; 0.0000000842 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.81
Solubility :	0.000000712 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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