Dihexylamine

Introduction

CAS No. :	143-16-8	MDL No. :	MFCD00009521
Formula :	C12H27N	Boiling Point :	-
Linear Structure Formula :	(CH3CH2CH2CH2CH2CH2)2NH	InChI Key :	PXSXRABJBXYMFT-UHFFFAOYSA-N
M.W :	185.35	Pubchem ID :	8920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.6
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	4.46
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	3.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.135 mg/ml ; 0.000726 mol/l
Class :	Soluble
Log S (Ali) :	-4.43
Solubility :	0.00686 mg/ml ; 0.000037 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00326 mg/ml ; 0.0000176 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P273-P280-P305+P351+P338-P310	UN#:	2922
Hazard Statements:	H302-H311-H314-H400	Packing Group:	Ⅱ
GHS Pictogram:

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