20615-18-3|4,4-Dimethylcyclohexanamine

Introduction

CAS No. :	20615-18-3	MDL No. :	MFCD08460046
Formula :	C8H17N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CAUXQOLTFGCRKD-UHFFFAOYSA-N
M.W :	127.23	Pubchem ID :	421054
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.9
TPSA :	26.02 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.73
Solubility :	2.4 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	1.59 mg/ml ; 0.0125 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	2.66 mg/ml ; 0.0209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P370+P378-P403+P235-P405-P501	UN#:	2734
Hazard Statements:	H226-H314	Packing Group:	Ⅱ
GHS Pictogram:

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