1,8-Diaminooctane

Introduction

CAS No. :	373-44-4	MDL No. :	MFCD00008248
Formula :	C8H20N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PWGJDPKCLMLPJW-UHFFFAOYSA-N
M.W :	144.26	Pubchem ID :	24250
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.98
TPSA :	52.04 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	22.1 mg/ml ; 0.153 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	4.19 mg/ml ; 0.0291 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.606 mg/ml ; 0.0042 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3259
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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