62281-06-5 2-Octyldodecan-1-amine

Introduction

CAS No. :	62281-06-5	MDL No. :	MFCD19440743
Formula :	C20H43N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VDNQHHBRKZQBPY-UHFFFAOYSA-N
M.W :	297.56	Pubchem ID :	18761999
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	17
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.96
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.18
Log Po/w (XLOGP3) :	8.91
Log Po/w (WLOGP) :	6.84
Log Po/w (MLOGP) :	5.39
Log Po/w (SILICOS-IT) :	7.01
Consensus Log Po/w :	6.67

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.18
Solubility :	0.000198 mg/ml ; 0.000000667 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.34
Solubility :	0.000000135 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000181 mg/ml ; 0.000000061 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.99

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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