Fmoc-L-(4-thiazolyl)-Alanine

Introduction

CAS No. :	205528-32-1	MDL No. :	MFCD00672568
Formula :	C21H18N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSBAZFASKHLHKB-IBGZPJMESA-N
M.W :	394.44	Pubchem ID :	7020858
Synonyms :		Chemical Name :	Fmoc-L-(4-thiazolyl)-Alanine

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.19
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.33
TPSA :	116.76 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	4.09
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.0113 mg/ml ; 0.0000286 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.85
Solubility :	0.000553 mg/ml ; 0.0000014 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.27
Solubility :	0.000212 mg/ml ; 0.000000538 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.98

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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