Octadecan-1-amine

Introduction

CAS No. :	124-30-1	MDL No. :	MFCD00008159
Formula :	C18H39N	Boiling Point :	-
Linear Structure Formula :	H2N(CH2)17CH3	InChI Key :	REYJJPSVUYRZGE-UHFFFAOYSA-N
M.W :	269.51	Pubchem ID :	15793
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	16
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.35
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.12
Log Po/w (XLOGP3) :	4.3
Log Po/w (WLOGP) :	6.21
Log Po/w (MLOGP) :	4.93
Log Po/w (SILICOS-IT) :	6.3
Consensus Log Po/w :	5.37

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.185 mg/ml ; 0.000686 mol/l
Class :	Soluble
Log S (Ali) :	-4.56
Solubility :	0.00743 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.79
Solubility :	0.0000437 mg/ml ; 0.000000162 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.3

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P280-P301+P310-P302+P352-P305+P351+P338+P310-P312-P331-P332+P313-P391-P405-P501	UN#:	3077
Hazard Statements:	H303-H304-H315-H318-H373-H410	Packing Group:	Ⅲ
GHS Pictogram:

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