1,1,3,3-Tetramethylguanidine

Introduction

CAS No. :	80-70-6	MDL No. :	MFCD00008323
Formula :	C5H13N3	Boiling Point :	No data available
Linear Structure Formula :	(CH3)2NC(NH)N(CH3)2	InChI Key :	KYVBNYUBXIEUFW-UHFFFAOYSA-N
M.W :	115.18	Pubchem ID :	66460
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.53
TPSA :	30.33 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-1.06
Consensus Log Po/w :	0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	24.0 mg/ml ; 0.209 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	28.0 mg/ml ; 0.243 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.14
Solubility :	83.6 mg/ml ; 0.726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2920
Hazard Statements:	H225-H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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