2-Aminoadamantane-2-carboxylic acid

Introduction

CAS No. :	42381-05-5	MDL No. :	MFCD09264341
Formula :	C11H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQMQRNCPZFUGID-UHFFFAOYSA-N
M.W :	195.26	Pubchem ID :	64354
Synonyms :		Chemical Name :	2-Aminoadamantane-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.17
TPSA :	63.32 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) :	-8.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	-1.22
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	119.0 mg/ml ; 0.608 mol/l
Class :	Very soluble
Log S (Ali) :	0.39
Solubility :	474.0 mg/ml ; 2.43 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	36.0 mg/ml ; 0.185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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