N,N,N-Trimethyladamantan-1-aminium hydroxide

Introduction

CAS No. :	53075-09-5	MDL No. :	MFCD27920795
Formula :	C13H25NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GNUJKXOGRSTACR-UHFFFAOYSA-M
M.W :	211.34	Pubchem ID :	14475644
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.61
TPSA :	23.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.62
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	-1.32
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.238 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.165 mg/ml ; 0.000782 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.144 mg/ml ; 0.000682 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.76

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P390-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3267
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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