2-(3-Aminoadamantan-1-yl)acetic acid hydrochloride

Introduction

CAS No. :	75667-94-6	MDL No. :	MFCD00194278
Formula :	C12H20ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXXZWAMIRWFYBO-UHFFFAOYSA-N
M.W :	245.75	Pubchem ID :	5339591
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.68
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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	7.08 mg/ml ; 0.0288 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	10.0 mg/ml ; 0.0408 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	6.3 mg/ml ; 0.0256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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