(3-((3,4-Dichlorobenzyl)amino)propyl)(diethoxymethyl)phosphinic acid

Introduction

CAS No. :	139667-74-6	MDL No. :	MFCD09878290
Formula :	C15H24Cl2NO4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJZVQXWEIYRHBE-UHFFFAOYSA-N
M.W :	384.24	Pubchem ID :	132252
Synonyms :		Chemical Name :	(3-((3,4-Dichlorobenzyl)amino)propyl)(diethoxymethyl)phosphinic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.68
TPSA :	77.6 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 :	Yes
Log Kp (skin permeation) :	-8.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.05
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	7.97 mg/ml ; 0.0207 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	26.0 mg/ml ; 0.0675 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.00062 mg/ml ; 0.00000161 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.73

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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