1,3-Bis(2-ethylhexyl)-5-methylhexahydropyrimidin-5-amine

Introduction

CAS No. :	141-94-6	MDL No. :	MFCD00010428
Formula :	C21H45N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	339.60	Pubchem ID :	-
Synonyms :	NSC-17764	Chemical Name :	1,3-Bis(2-ethylhexyl)-5-methylhexahydropyrimidin-5-amine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.31
TPSA :	32.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.5
Log Po/w (XLOGP3) :	5.74
Log Po/w (WLOGP) :	3.95
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	4.73
Consensus Log Po/w :	4.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.77
Solubility :	0.00577 mg/ml ; 0.000017 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.19
Solubility :	0.000219 mg/ml ; 0.000000646 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00155 mg/ml ; 0.00000457 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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