Fmoc-3-Ala(3-benzothienyl)-OH

Introduction

CAS No. :	177966-60-8	MDL No. :	MFCD00672562
Formula :	C26H21NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BQIZNDWONIMCGM-QHCPKHFHSA-N
M.W :	443.51	Pubchem ID :	2761478
Synonyms :		Chemical Name :	Fmoc-3-Ala(3-benzothienyl)-OH

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.15
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	125.04
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) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	5.66
Log Po/w (WLOGP) :	5.44
Log Po/w (MLOGP) :	3.96
Log Po/w (SILICOS-IT) :	5.7
Consensus Log Po/w :	4.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.11
Solubility :	0.000342 mg/ml ; 0.000000771 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.61
Solubility :	0.000011 mg/ml ; 0.0000000248 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.27
Solubility :	0.00000237 mg/ml ; 0.0000000054 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.27

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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