(2S)-2-Amino-2-(3-hydroxyadamantan-1-yl)acetic acid

Introduction

CAS No. :	709031-29-8	MDL No. :	MFCD16660446
Formula :	C12H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	225.28	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	58.87
TPSA :	83.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	-1.89
Log Po/w (WLOGP) :	0.73
Log Po/w (MLOGP) :	-1.19
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	-0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.09
Solubility :	275.0 mg/ml ; 1.22 mol/l
Class :	Highly soluble
Log S (Ali) :	0.66
Solubility :	1020.0 mg/ml ; 4.52 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.66
Solubility :	49.2 mg/ml ; 0.218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.24

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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