Boc-D-N-Me-Phe DCHA

Introduction

CAS No. :	102185-45-5	MDL No. :	MFCD00058079
Formula :	C27H44N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFORGORUOHHLHW-UTONKHPSSA-N
M.W :	460.65	Pubchem ID :	46735203
Synonyms :		Chemical Name :	Boc-D-N-Me-Phe DCHA

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	134.62
TPSA :	78.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.31
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	5.79
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.0103 mg/ml ; 0.0000224 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.18
Solubility :	0.00303 mg/ml ; 0.00000658 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.658 mg/ml ; 0.00143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.14

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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