Dodecyl 2-(dimethylamino)propanoate hydrochloride

Introduction

CAS No. :	259685-49-9	MDL No. :	MFCD20040092
Formula :	C17H36ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPWWTXFQEUNUNX-UHFFFAOYSA-N
M.W :	321.93	Pubchem ID :	10314021
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.94
Num. rotatable bonds :	14
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.98
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.97
Log Po/w (WLOGP) :	5.2
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.3
Solubility :	0.0016 mg/ml ; 0.00000498 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.4
Solubility :	0.0000127 mg/ml ; 0.0000000394 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.0036 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.39

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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