DDE-Lys(Fmoc)-OH

Introduction

CAS No. :	156648-40-7	MDL No. :	MFCD00467662
Formula :	C31H36N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJGADLBSAXYSSH-VWLOTQADSA-N
M.W :	532.63	Pubchem ID :	135742623
Synonyms :		Chemical Name :	DDE-Lys(Fmoc)-OH

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	148.02
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 :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	5.54
Log Po/w (WLOGP) :	4.97
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	5.41
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.07
Solubility :	0.000455 mg/ml ; 0.000000855 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.86
Solubility :	0.00000739 mg/ml ; 0.0000000139 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.6
Solubility :	0.00000133 mg/ml ; 0.0000000025 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.17

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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