Boc-Nle-OH.DCHA

Introduction

CAS No. :	21947-32-0	MDL No. :	MFCD00038968
Formula :	C23H44N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFEVJIUEBDZIJQ-WDBKTSHHSA-N
M.W :	412.61	Pubchem ID :	53229901
Synonyms :		Chemical Name :	Boc-Nle-OH.DCHA

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	119.65
TPSA :	87.66 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.24
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	5.4
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0477 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (Ali) :	-5.01
Solubility :	0.004 mg/ml ; 0.00000969 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	5.66 mg/ml ; 0.0137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.17

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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