25952-53-8 1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride

Introduction

CAS No. :	25952-53-8	MDL No. :	MFCD00012503
Formula :	C8H18ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FPQQSJJWHUJYPU-UHFFFAOYSA-N
M.W :	191.70	Pubchem ID :	2723939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.49
TPSA :	27.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.798 mg/ml ; 0.00416 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.236 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.45 mg/ml ; 0.00759 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352+P312-P314-P333+P313-P391-P405-P501	UN#:	2811
Hazard Statements:	H302-H311-H315-H317-H373-H410	Packing Group:	Ⅲ
GHS Pictogram:

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