29166-72-1 2-(tert-Butyl)-1,1,3,3-tetramethylguanidine

Introduction

CAS No. :	29166-72-1	MDL No. :	MFCD01862972
Formula :	C9H21N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YQHJFPFNGVDEDT-UHFFFAOYSA-N
M.W :	171.28	Pubchem ID :	3571581
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.89
TPSA :	18.84 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	10.5 mg/ml ; 0.0611 mol/l
Class :	Very soluble
Log S (Ali) :	-0.79
Solubility :	27.9 mg/ml ; 0.163 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	6.82 mg/ml ; 0.0398 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3267
Hazard Statements:	H227-H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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