Fmoc-Lys(ivDde)-OH

Introduction

CAS No. :	204777-78-6	MDL No. :	MFCD01631658
Formula :	C34H42N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHJJUCZESVFWSO-MHZLTWQESA-N
M.W :	574.71	Pubchem ID :	135443653
Synonyms :	Fmoc-L-Lys(ivDde)-OH

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.47
Num. rotatable bonds :	14
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	162.44
TPSA :	121.8 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.99
Log Po/w (XLOGP3) :	6.76
Log Po/w (WLOGP) :	6.0
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	6.5
Consensus Log Po/w :	5.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.95
Solubility :	0.0000646 mg/ml ; 0.000000112 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.12
Solubility :	0.000000432 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.39
Solubility :	0.000000234 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.53

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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