Decan-1-amine

Introduction

CAS No. :	2016-57-1	MDL No. :	MFCD00008149
Formula :	C10H23N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHZGKXUYDGKKIU-UHFFFAOYSA-N
M.W :	157.30	Pubchem ID :	8916
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.89
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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	84.8 mg/ml ; 0.539 mol/l
Class :	Very soluble
Log S (Ali) :	-0.07
Solubility :	135.0 mg/ml ; 0.858 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0456 mg/ml ; 0.00029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P273-P280-P301+P310-P305+P351+P338-P310	UN#:	2922
Hazard Statements:	H301+H311-H314-H400	Packing Group:	Ⅲ
GHS Pictogram:

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