N-Ethylheptan-1-amine

Introduction

CAS No. :	66793-76-8	MDL No. :	MFCD00049012
Formula :	C9H21N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUZZLNVABCISOI-UHFFFAOYSA-N
M.W :	143.27	Pubchem ID :	48038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.18
TPSA :	12.03 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) :	-5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	0.943 mg/ml ; 0.00658 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.158 mg/ml ; 0.0011 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0438 mg/ml ; 0.000305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2733
Hazard Statements:	H225-H314	Packing Group:	Ⅲ
GHS Pictogram:

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