Fmoc-Thr(tBu)-OH

Introduction

CAS No. :	71989-35-0	MDL No. :	MFCD00077075
Formula :	C23H27NO5	Boiling Point :	-
Linear Structure Formula :	(C15H11O2)NHCH(CH(CH3)OC4H9)COOH	InChI Key :	-
M.W :	397.46	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	110.33
TPSA :	84.86 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.59
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0122 mg/ml ; 0.0000308 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.44
Solubility :	0.00143 mg/ml ; 0.00000361 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.83
Solubility :	0.000583 mg/ml ; 0.00000147 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.49

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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