Fmoc-Thr(TBDMS)-OH

Introduction

CAS No. :	146346-82-9	MDL No. :	MFCD02092976
Formula :	C25H33NO5Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQMPINNWAPYALU-ZHRRBRCNSA-N
M.W :	455.62	Pubchem ID :	11102500
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.77
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
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) :	3.14
Log Po/w (XLOGP3) :	5.76
Log Po/w (WLOGP) :	5.39
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	4.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.91
Solubility :	0.000559 mg/ml ; 0.00000123 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.31
Solubility :	0.0000223 mg/ml ; 0.0000000489 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.0001 mg/ml ; 0.00000022 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.31

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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