(S)-4-(2-Amino-2-carboxyethyl)-N,N-bis(2-chloroethyl)cyclohexa-1,3-dienamine oxide dihydrochloride

Introduction

CAS No. :	685898-44-6	MDL No. :	MFCD11840749
Formula :	C13H22Cl4N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GIGCDIVNDFQKRA-LTCKWSDVSA-N
M.W :	396.14	Pubchem ID :	11234794
Synonyms :	PX-478 2HCl	Chemical Name :	(S)-4-(2-Amino-2-carboxyethyl)-N,N-bis(2-chloroethyl)cyclohexa-1,3-dienamine oxide dihydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	95.81
TPSA :	92.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	-1.97
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	4.25 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	5.85 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.591 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.25

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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