(S)-2-(Adamantan-1-yl)-2-(((R)-2-hydroxy-1-phenylethyl)amino)acetic acid hydrochloride

Introduction

CAS No. :	361441-96-5	MDL No. :	MFCD28016457
Formula :	C20H28ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXFJXPVSWHATJI-HYQGWMGQSA-N
M.W :	365.89	Pubchem ID :	11748881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	100.0
TPSA :	69.56 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.4 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.613 mg/ml ; 0.00167 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0595 mg/ml ; 0.000163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.71

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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