36421-15-5|N-(3-Chloropropyl)Dibutylamine

Introduction

CAS No. :	36421-15-5	MDL No. :	MFCD13185966
Formula :	C11H24ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ANLMKUQEPXRMGV-UHFFFAOYSA-N
M.W :	205.77	Pubchem ID :	96084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.68
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.48
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.285 mg/ml ; 0.00138 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0699 mg/ml ; 0.00034 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.0114 mg/ml ; 0.0000555 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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