Fmoc-Lys(Tfa)-OH

Introduction

CAS No. :	76265-69-5	MDL No. :	MFCD00153360
Formula :	C23H23F3N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVLMWTPNDXNXSZ-IBGZPJMESA-N
M.W :	464.43	Pubchem ID :	16213176
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	13
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	112.4
TPSA :	104.73 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 :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	5.09
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.93
Consensus Log Po/w :	3.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00788 mg/ml ; 0.000017 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.1
Solubility :	0.00037 mg/ml ; 0.000000797 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.89
Solubility :	0.0000598 mg/ml ; 0.000000129 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.12

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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