3-Chloro-N,N-diethylpropan-1-amine

Introduction

CAS No. :	104-77-8	MDL No. :	MFCD00039385
Formula :	C7H16ClN	Boiling Point :	-
Linear Structure Formula :	Cl(CH2)3N(C2H5)2	InChI Key :	WVUULNDRFBHTFG-UHFFFAOYSA-N
M.W :	149.66	Pubchem ID :	66918
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.45
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	2.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.27 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	3.49 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.61
Solubility :	0.366 mg/ml ; 0.00244 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405	UN#:	2734
Hazard Statements:	H225-H314	Packing Group:	Ⅱ
GHS Pictogram:

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