Fmoc-Lys(Fmoc)-Opfp

Introduction

CAS No. :	132990-14-8	MDL No. :	MFCD00153377
Formula :	C42H33F5N2O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OBFVHZCPMVZYQG-XIFFEERXSA-N
M.W :	756.71	Pubchem ID :	53229915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	55
Num. arom. heavy atoms :	30
Fraction Csp3 :	0.21
Num. rotatable bonds :	17
Num. H-bond acceptors :	11.0
Num. H-bond donors :	2.0
Molar Refractivity :	190.69
TPSA :	102.96 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.16
Log Po/w (XLOGP3) :	8.98
Log Po/w (WLOGP) :	11.0
Log Po/w (MLOGP) :	7.13
Log Po/w (SILICOS-IT) :	9.79
Consensus Log Po/w :	8.41

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.47
Solubility :	0.000000256 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.03
Solubility :	0.000000007 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-15.06
Solubility :	0.0 mg/ml ; 8.67e-16 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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