Dodecan-1-amine

Introduction

CAS No. :	124-22-1	MDL No. :	MFCD00008154
Formula :	C12H27N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JRBPAEWTRLWTQC-UHFFFAOYSA-N
M.W :	185.35	Pubchem ID :	13583
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 :	62.51
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.5
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	3.65
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	18.9 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	12.0 mg/ml ; 0.065 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.00807 mg/ml ; 0.0000436 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.64

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P273-P280-P301+P310-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H304-H314-H335-H373-H410	Packing Group:	Ⅱ
GHS Pictogram:

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