N1,N4-Dimethylbutane-1,4-diamine

Introduction

CAS No. :	16011-97-5	MDL No. :	MFCD00039799
Formula :	C6H16N2	Boiling Point :	-
Linear Structure Formula :	CH3NH(CH2)4NHCH3	InChI Key :	CZPRYVBLOUZRGD-UHFFFAOYSA-N
M.W :	116.20	Pubchem ID :	85238
Synonyms :		Chemical Name :	N1,N4-Dimethylbutane-1,4-diamine

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.56
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	0.08
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	60.9 mg/ml ; 0.524 mol/l
Class :	Very soluble
Log S (Ali) :	-0.14
Solubility :	84.3 mg/ml ; 0.725 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.552 mg/ml ; 0.00475 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P260-P280-P284-P305+P351+P338-P310	UN#:	2920
Hazard Statements:	H226-H302+H312-H314-H330	Packing Group:	Ⅱ
GHS Pictogram:

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