1,10-Diaminodecane

Introduction

CAS No. :	646-25-3	MDL No. :	MFCD00008151
Formula :	C10H24N2	Boiling Point :	-
Linear Structure Formula :	H2N(CH2)10NH2	InChI Key :	YQLZOAVZWJBZSY-UHFFFAOYSA-N
M.W :	172.31	Pubchem ID :	1317
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.6
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.75 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (Ali) :	-2.86
Solubility :	0.235 mg/ml ; 0.00137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.107 mg/ml ; 0.000624 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.5

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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