N-Ethylcyclohexylamine

Introduction

CAS No. :	5459-93-8	MDL No. :	MFCD00003834
Formula :	C8H17N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGVKXDPPPSLISR-UHFFFAOYSA-N
M.W :	127.23	Pubchem ID :	21609
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.26
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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	2.33 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.85
Solubility :	1.81 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	0.967 mg/ml ; 0.0076 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P501-P261-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P361+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338-P310-P403+P235-P405	UN#:	2734
Hazard Statements:	H311-H302-H332-H314-H225	Packing Group:	Ⅱ
GHS Pictogram:

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